ChemSpider 2D Image | (2E)-3-(3,4-Dimethoxyphenyl)-N-(4,6-dimethyl-2-pyrimidinyl)acrylamide | C17H19N3O3

(2E)-3-(3,4-Dimethoxyphenyl)-N-(4,6-dimethyl-2-pyrimidinyl)acrylamide

  • Molecular FormulaC17H19N3O3
  • Average mass313.351 Da
  • Monoisotopic mass313.142639 Da
  • ChemSpider ID656199

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-(3,4-Dimethoxyphenyl)-N-(4,6-dimethyl-2-pyrimidinyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-N-(4,6-dimethyl-2-pyrimidinyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(3,4-Diméthoxyphényl)-N-(4,6-diméthyl-2-pyrimidinyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)acrylamide
2-Propenamide, 3-(3,4-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyrimidinyl)-, (2E)- [ACD/Index Name]
(2E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide
(E)-3-(3,4-dimethoxyphenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide
1164491-53-5 [RN]
3-(3,4-Dimethoxy-phenyl)-N-(4,6-dimethyl-pyrimidin-2-yl)-acrylamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000575885 [DBID]
SMR000196917 [DBID]
ZINC00199116 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.91
    ACD/KOC (pH 5.5): 377.11
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.89
    ACD/KOC (pH 7.4): 376.79
    Polar Surface Area: 73 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 258.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-010  (Modified Grain method)
    Subcooled liquid VP: 5.96E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  66.71
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1817
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1865  (months      )
   Biowin4 (Primary Survey Model) :   3.6182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.1420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8072
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.95E-006 Pa (5.96E-008 mm Hg)
  Log Koa (Koawin est  ): 12.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4524 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.1124 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.686 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  435.6
      Log Koc:  2.639 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.272 (BCF = 18.69)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.709E+008  hours   (3.629E+007 days)
    Half-Life from Model Lake : 9.501E+009  hours   (3.959E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000143        3.08         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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