ChemSpider 2D Image | DIETHYL 1,2-CYCLOPROPANEDICARBOXYLATE | C9H14O4

DIETHYL 1,2-CYCLOPROPANEDICARBOXYLATE

  • Molecular FormulaC9H14O4
  • Average mass186.205 Da
  • Monoisotopic mass186.089203 Da
  • ChemSpider ID80633

More details:

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

1,2-Cyclopropanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
1,2-Cyclopropanedicarboxylic acid, diethyl ester [ACD/Index Name]
1,2-Diethyl 1,2-cyclopropanedicarboxylate
20561-09-5 [RN]
243-878-2 [EINECS]
DIETHYL 1,2-CYCLOPROPANEDICARBOXYLATE [ACD/IUPAC Name]
Diethyl cyclopropane-1,2-dicarboxylate
Diethyl-1,2-cyclopropandicarboxylat [German] [ACD/IUPAC Name]
[20561-09-5] [RN]
1,2-Bis(ethoxycarbonyl)cyclopropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC122105 [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: 246.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 98.3±0.0 °C
Index of Refraction: 1.469
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.46
ACD/KOC (pH 5.5): 117.33
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.46
ACD/KOC (pH 7.4): 117.33
Polar Surface Area: 53 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 161.5±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.286  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2128
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3683.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-007  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -4.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0073
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0681  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0370  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9899
   Biowin6 (MITI Non-Linear Model):   0.9487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0315
 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):  34.9 Pa (0.262 mm Hg)
  Log Koa (Koawin est  ): 6.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-008 
       Octanol/air (Koa) model:  4.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.1E-006 
       Mackay model           :  6.87E-006 
       Octanol/air (Koa) model:  3.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3880 E-12 cm3/molecule-sec
      Half-Life =     3.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.11
      Log Koc:  1.303 

 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 = -1.104 (BCF = 0.07878)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.756E+004  hours   (731.7 days)
    Half-Life from Model Lake : 1.917E+005  hours   (7987 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.768           75.8         1000       
   Water     29              360          1000       
   Soil      70.1            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 598 hr

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