ChemSpider 2D Image | N-(2-Methoxyethyl)-4-[(phenylcarbamoyl)amino]benzamide | C17H19N3O3

N-(2-Methoxyethyl)-4-[(phenylcarbamoyl)amino]benzamide

  • Molecular FormulaC17H19N3O3
  • Average mass313.351 Da
  • Monoisotopic mass313.142639 Da
  • ChemSpider ID20711641

More details:

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

Benzamide, N-(2-methoxyethyl)-4-[[(phenylamino)carbonyl]amino]- [ACD/Index Name]
N-(2-Methoxyethyl)-4-[(phenylcarbamoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-4-[(phenylcarbamoyl)amino]benzamide [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)-4-[(phénylcarbamoyl)amino]benzamide [French] [ACD/IUPAC Name]
4-[(anilinocarbonyl)amino]-N-(2-methoxyethyl)benzamide
940469-84-1 [RN]
AGN-PC-01DEW8
AKOS000501895
AN-329/43448368
ARONIS014941
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 435.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 217.0±24.6 °C
    Index of Refraction: 1.638
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.83
    ACD/KOC (pH 5.5): 346.87
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.83
    ACD/KOC (pH 7.4): 346.87
    Polar Surface Area: 79 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 249.6±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 3.93E-009 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):  242.1
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.842 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -16.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5892
   Biowin2 (Non-Linear Model)     :   0.4061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0812
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6573
 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):  5.24E-007 Pa (3.93E-009 mm Hg)
  Log Koa (Koawin est  ): 18.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73 
       Octanol/air (Koa) model:  3.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2849 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.1
      Log Koc:  2.283 

 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 = 0.767 (BCF = 5.845)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.644E+014  hours   (2.768E+013 days)
    Half-Life from Model Lake : 7.248E+015  hours   (3.02E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       5.31e-009       2.37         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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