ChemSpider 2D Image | Ethyl (2E)-3-acetoxyacrylate | C7H10O4

Ethyl (2E)-3-acetoxyacrylate

  • Molecular FormulaC7H10O4
  • Average mass158.152 Da
  • Monoisotopic mass158.057907 Da
  • ChemSpider ID4950169
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Acétoxyacrylate d'éthyle [French] [ACD/IUPAC Name]
262-751-2 [EINECS]
2-Propenoic acid, 3-(acetyloxy)-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-acetoxyacrylate [ACD/IUPAC Name]
Ethyl-(2E)-3-acetoxyacrylat [German] [ACD/IUPAC Name]
61381-00-8 [RN]
ETHYL (2E)-3-(ACETYLOXY)PROP-2-ENOATE
Ethyl3-acetoxyacrylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 196.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 89.7±21.0 °C
Index of Refraction: 1.439
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.71
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.71
Polar Surface Area: 53 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 144.7±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.829e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-006  atm-m3/mole
   Group Method:   1.17E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -4.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1301  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9917
   Biowin6 (MITI Non-Linear Model):   0.9670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8996
 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):  168 Pa (1.26 mm Hg)
  Log Koa (Koawin est  ): 4.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-008 
       Octanol/air (Koa) model:  1.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-007 
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  9.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4438 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.1038 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.093E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.617  hours  
  Kb Half-Life at pH 7:       7.341  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6295  hours   (262.3 days)
    Half-Life from Model Lake : 6.877E+004  hours   (2866 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.942           11.5         1000       
   Water     42.6            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 408 hr




                    

Click to predict properties on the Chemicalize site






Advertisement