ChemSpider 2D Image | 1,1-bis(ethoxycarbonyl)-2-vinylcyclopropane | C11H16O4

1,1-bis(ethoxycarbonyl)-2-vinylcyclopropane

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID99669

More details:

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

1,1-bis(ethoxycarbonyl)-2-vinylcyclopropane
1,1-Cyclopropanedicarboxylic acid, 2-ethenyl-, diethyl ester [ACD/Index Name]
1,1-Diethyl 2-ethenyl-1,1-cyclopropanedicarboxylate
231-695-0 [EINECS]
2-Vinyl-1,1-cyclopropanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
7686-78-4 [RN]
Diethyl 2-vinyl-1,1-cyclopropanedicarboxylate [ACD/IUPAC Name]
Diethyl 2-vinylcyclopropane-1,1-dicarboxylate
Diethyl-2-vinyl-1,1-cyclopropandicarboxylat [German] [ACD/IUPAC Name]
[7686-78-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ghl.PDMitscherleg0.115 [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: 230.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 101.6±25.7 °C
Index of Refraction: 1.528
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.83
ACD/KOC (pH 5.5): 587.36
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.83
ACD/KOC (pH 7.4): 587.36
Polar Surface Area: 53 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 180.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.073  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  320
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  538.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.371E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8460  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9862
   Biowin6 (MITI Non-Linear Model):   0.9416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4373
 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):  9.2 Pa (0.069 mm Hg)
  Log Koa (Koawin est  ): 6.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-007 
       Octanol/air (Koa) model:  2.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-005 
       Mackay model           :  2.61E-005 
       Octanol/air (Koa) model:  0.000172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7103 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.320 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.53
      Log Koc:  1.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.401E-002  L/mol-sec
  Kb Half-Life at pH 8:     334.081  days   
  Kb Half-Life at pH 7:       9.147  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.481 (BCF = 0.3302)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1137  hours   (47.39 days)
    Half-Life from Model Lake : 1.253E+004  hours   (522 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.608           6.27         1000       
   Water     27.6            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.172           3.24e+003    0          
     Persistence Time: 449 hr

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