ChemSpider 2D Image | 3-{7-[(4-Methoxybenzyl)oxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate | C21H19O6

3-{7-[(4-Methoxybenzyl)oxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

  • Molecular FormulaC21H19O6
  • Average mass367.372 Da
  • Monoisotopic mass367.118713 Da
  • ChemSpider ID5433739

  • Charge - Charge

More details:

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

2H-1-Benzopyran-3-propanoic acid, 7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxo-, ion(1-) [ACD/Index Name]
3-{7-[(4-Methoxybenzyl)oxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoat [German] [ACD/IUPAC Name]
3-{7-[(4-Methoxybenzyl)oxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate [ACD/IUPAC Name]
3-{7-[(4-Méthoxybenzyl)oxy]-4-méthyl-2-oxo-2H-chromén-3-yl}propanoate [French] [ACD/IUPAC Name]

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

ZINC04043717 [DBID]

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

Density:
Boiling Point: 597.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 212.7±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 37.06
ACD/KOC (pH 5.5): 215.95
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.47
Polar Surface Area: 85 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  2.948
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85976 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0829
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7737  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6330
   Biowin6 (MITI Non-Linear Model):   0.4332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7682
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  2.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7428 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1497
      Log Koc:  3.175 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.361E+010  hours   (9.837E+008 days)
    Half-Life from Model Lake : 2.575E+011  hours   (1.073E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00055         0.278        1000       
   Water     15.5            360          1000       
   Soil      81.3            720          1000       
   Sediment  3.19            3.24e+003    0          
     Persistence Time: 795 hr

Click to predict properties on the Chemicalize site


Advertisement