ChemSpider 2D Image | Dimethyl 1,1-cyclopropanedicarboxylate | C7H10O4

Dimethyl 1,1-cyclopropanedicarboxylate

  • Molecular FormulaC7H10O4
  • Average mass158.152 Da
  • Monoisotopic mass158.057907 Da
  • ChemSpider ID2050060

More details:

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

1,1-Cyclopropanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1,1-Cyclopropanedicarboxylic acid, 1,1-dimethyl ester
1,1-Cyclopropanedicarboxylic acid, dimethyl ester [ACD/Index Name]
2047462 [Beilstein]
414-240-2 [EINECS]
6914-71-2 [RN]
Dimethyl 1,1-cyclopropanedicarboxylate [ACD/IUPAC Name]
Dimethyl cyclopropane-1,1-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1,1-cyclopropandicarboxylat [German] [ACD/IUPAC Name]
L3TJ AVO1 AVO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

412783_ALDRICH [DBID]
CCRIS 4693 [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: 157.6±13.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 67.2±18.2 °C
Index of Refraction: 1.474
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.93
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 45.93
Polar Surface Area: 53 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 126.9±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.86e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -4.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9240  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0370
   Biowin6 (MITI Non-Linear Model):   0.9773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4464
 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):  331 Pa (2.48 mm Hg)
  Log Koa (Koawin est  ): 5.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-009 
       Octanol/air (Koa) model:  8.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-007 
       Mackay model           :  7.26E-007 
       Octanol/air (Koa) model:  6.94E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4917 E-12 cm3/molecule-sec
      Half-Life =    21.752 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-007 (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 :  2.542E-002  L/mol-sec
  Kb Half-Life at pH 8:     315.538  days   
  Kb Half-Life at pH 7:       8.639  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2274  hours   (94.74 days)
    Half-Life from Model Lake : 2.491E+004  hours   (1038 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.97            522          1000       
   Water     40.1            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 463 hr

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