ChemSpider 2D Image | Ethyl 3,3-diethoxyacrylate | C9H16O4

Ethyl 3,3-diethoxyacrylate

  • Molecular FormulaC9H16O4
  • Average mass188.221 Da
  • Monoisotopic mass188.104858 Da
  • ChemSpider ID148141

More details:

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

250-890-1 [EINECS]
2-Propenoic acid, 3,3-diethoxy-, ethyl ester [ACD/Index Name]
3,3-Diéthoxyacrylate d'éthyle [French] [ACD/IUPAC Name]
32002-24-7 [RN]
Ethyl 3,3-diethoxy-2-propenoate
Ethyl 3,3-diethoxyacrylate [ACD/IUPAC Name]
ethyl 3,3-diethoxyprop-2-enoate
Ethyl-3,3-diethoxyacrylat [German] [ACD/IUPAC Name]
Ethyl-3,3-diethoxyprop-2-enoat
[32002-24-7] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 256.4±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.4±3.0 kJ/mol
    Flash Point: 102.8±0.0 °C
    Index of Refraction: 1.437
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 2.51
    ACD/KOC (pH 5.5): 67.31
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 2.51
    ACD/KOC (pH 7.4): 67.31
    Polar Surface Area: 45 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 30.2±3.0 dyne/cm
    Molar Volume: 186.7±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0714  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5214
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39736 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -3.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1374
   Biowin2 (Non-Linear Model)     :   0.0799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7857  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6545
   Biowin6 (MITI Non-Linear Model):   0.6680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2592
 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):  9 Pa (0.0675 mm Hg)
  Log Koa (Koawin est  ): 4.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  9.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.67E-005 
       Octanol/air (Koa) model:  7.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4098 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 1.94E-005 (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 :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.187 (BCF = 1.536)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      87.22  hours   (3.634 days)
    Half-Life from Model Lake :       1067  hours   (44.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.379           2.42         1000       
   Water     43.1            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 341 hr

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