ChemSpider 2D Image | Cyclobutyl cyclopropanecarboxylate | C8H12O2

Cyclobutyl cyclopropanecarboxylate

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID478117

More details:

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

Cyclobutyl cyclopropanecarboxylate [ACD/IUPAC Name]
Cyclobutyl-cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylate de cyclobutyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, cyclobutyl ester [ACD/Index Name]
959247-61-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 190.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 60.6±6.0 °C
Index of Refraction: 1.487
Molar Refractivity: 36.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.81
ACD/KOC (pH 5.5): 227.88
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.81
ACD/KOC (pH 7.4): 227.88
Polar Surface Area: 26 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 35.6±5.0 dyne/cm
Molar Volume: 128.1±5.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  666.9
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1821.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-004  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.793E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7624
   Biowin6 (MITI Non-Linear Model):   0.8640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4868
 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):  122 Pa (0.915 mm Hg)
  Log Koa (Koawin est  ): 4.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-008 
       Octanol/air (Koa) model:  1.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.88E-007 
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  9.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5766 E-12 cm3/molecule-sec
      Half-Life =     4.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.22
      Log Koc:  1.899 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.244E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.765  years  
  Kb Half-Life at pH 7:      17.652  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.458 (BCF = 0.3481)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      33.75  hours   (1.406 days)
    Half-Life from Model Lake :      467.5  hours   (19.48 days)

 Removal In Wastewater Treatment:
    Total removal:               4.11  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                1.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.7             99.6         1000       
   Water     26.2            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.171           3.24e+003    0          
     Persistence Time: 449 hr

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