ChemSpider 2D Image | 2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl (3-methoxyphenyl)acetate | C20H22O7

2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl (3-methoxyphenyl)acetate

  • Molecular FormulaC20H22O7
  • Average mass374.384 Da
  • Monoisotopic mass374.136566 Da
  • ChemSpider ID1778845

More details:

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

(3-Méthoxyphényl)acétate de 2-oxo-2-(3,4,5-triméthoxyphényl)éthyle [French] [ACD/IUPAC Name]
2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl (3-methoxyphenyl)acetate [ACD/IUPAC Name]
2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl-(3-methoxyphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 3-methoxy-, 2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl ester [ACD/Index Name]

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

ZINC03264734 [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: 512.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 223.7±28.8 °C
Index of Refraction: 1.540
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.99
ACD/KOC (pH 5.5): 892.51
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.99
ACD/KOC (pH 7.4): 892.51
Polar Surface Area: 80 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 314.2±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-009  (Modified Grain method)
    Subcooled liquid VP: 2.69E-007 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):  31.4
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.001E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3326
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1822  (months      )
   Biowin4 (Primary Survey Model) :   3.7543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8854
   Biowin6 (MITI Non-Linear Model):   0.8008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3414
 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):  3.59E-005 Pa (2.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0836 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.8657 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5023
      Log Koc:  3.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.349E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.395  days   
  Kb Half-Life at pH 7:      23.954  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.396 (BCF = 2.487)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.95E+009  hours   (2.896E+008 days)
    Half-Life from Model Lake : 7.582E+010  hours   (3.159E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       4.84e-006       2.02         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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