ChemSpider 2D Image | Ethyl Acetate-d3 | C4H5D3O2

Ethyl Acetate-d3

  • Molecular FormulaC4H5D3O2
  • Average mass91.124 Da
  • Monoisotopic mass91.071259 Da
  • ChemSpider ID9204937

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H3)Acétate d'éthyle [French] [ACD/IUPAC Name]
90691-33-1 [RN]
Acetic-d3 acid, ethyl ester [ACD/Index Name]
Ethyl (2H3)acetate [ACD/IUPAC Name]
Ethyl Acetate-d3
Ethyl-(2H3)acetat [German] [ACD/IUPAC Name]
acetic acid ethyl ester
ethyl 2,2,2-trideuterioacetate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 73.9±3.0 °C at 760 mmHg
Vapour Pressure: 111.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±0.0 kJ/mol
Flash Point: -3.3±0.0 °C
Index of Refraction: 1.373
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 70.43
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 70.43
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 98.0±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) =  0.86
    Log Kow (Exper. database match) =  0.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  98.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -83.6 deg C
    BP  (exp database):  77.1 deg C
    VP  (exp database):  9.32E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.993e+004
       log Kow used: 0.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8e+004 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38942 mg/L
    Wat Sol (Exper. database match) =  80000.00
       Exper. Ref:  BANERJEE,S (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-004  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
   Exper Database: 1.34E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.808E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (exp database)
  Log Kaw used:  -2.261  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.991
      Log Koa (experimental database):  2.700

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8440
   Biowin6 (MITI Non-Linear Model):   0.9477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8748
 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):  1.24E+004 Pa (93.2 mm Hg)
  Log Koa (Exp database): 2.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-010 
       Octanol/air (Koa) model:  1.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.72E-009 
       Mackay model           :  1.93E-008 
       Octanol/air (Koa) model:  9.84E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7038 E-12 cm3/molecule-sec
      Half-Life =     6.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.131
      Log Koc:  0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.208E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.387  days   
  Kb Half-Life at pH 7:       1.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.059  hours
    Half-Life from Model Lake :      133.9  hours   (5.579 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:                6.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.3            160          1000       
   Water     43.7            360          1000       
   Soil      39.9            720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 250 hr

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