ChemSpider 2D Image | Methyl (2Z)-(3-~2~H_1_)-2-propenoate | C4H5DO2

Methyl (2Z)-(3-2H1)-2-propenoate

  • Molecular FormulaC4H5DO2
  • Average mass87.095 Da
  • Monoisotopic mass87.043053 Da
  • ChemSpider ID17621267

  • Non-standard isotope - Non-standard isotope

More details:

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

(2Z)-(3-2H1)-2-Propénoate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic-3-d acid, methyl ester, (2Z)- [ACD/Index Name]
Methyl (2Z)-(3-2H1)-2-propenoate [ACD/IUPAC Name]
Methyl-(2Z)-(3-2H1)-2-propenoat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 80.2±0.0 °C at 760 mmHg
Vapour Pressure: 86.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: 6.7±0.0 °C
Index of Refraction: 1.390
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.84
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.84
Polar Surface Area: 26 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 93.1±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) =  0.73
    Log Kow (Exper. database match) =  0.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  86.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76.5 deg C
    BP  (exp database):  80.2 deg C
    VP  (exp database):  8.66E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.636e+004
       log Kow used: 0.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.94e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39371 mg/L
    Wat Sol (Exper. database match) =  49400.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-005  atm-m3/mole
   Group Method:   4.66E-005  atm-m3/mole
   Exper Database: 1.97E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.717E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (exp database)
  Log Kaw used:  -2.094  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8187
   Biowin6 (MITI Non-Linear Model):   0.9303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7078
 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):  1.15E+004 Pa (86.6 mm Hg)
  Log Koa (Koawin est  ): 2.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-010 
       Octanol/air (Koa) model:  1.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.38E-009 
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  1.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4226 E-12 cm3/molecule-sec
      Half-Life =     1.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.51E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.423
      Log Koc:  0.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.583E-002  L/mol-sec
  Kb Half-Life at pH 8:     310.515  days   
  Kb Half-Life at pH 7:       8.501  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000197 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.704  hours
    Half-Life from Model Lake :      118.2  hours   (4.925 days)

 Removal In Wastewater Treatment:
    Total removal:              10.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:                8.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.39            24.7         1000       
   Water     49.4            360          1000       
   Soil      42.2            720          1000       
   Sediment  0.0957          3.24e+003    0          
     Persistence Time: 198 hr

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