ChemSpider 2D Image | Isobutyl cyclobutanecarboxylate | C9H16O2

Isobutyl cyclobutanecarboxylate

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID485212

More details:

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

Cyclobutanecarboxylate d'isobutyle [French] [ACD/IUPAC Name]
Cyclobutanecarboxylic acid, 2-methylpropyl ester [ACD/Index Name]
Cyclobutanecarboxylic acid, isobutyl ester
Isobutyl cyclobutanecarboxylate [ACD/IUPAC Name]
Isobutyl-cyclobutancarboxylat [German] [ACD/IUPAC Name]
959084-28-7 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 183.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 61.8±6.0 °C
Index of Refraction: 1.458
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.31
ACD/KOC (pH 5.5): 507.98
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.31
ACD/KOC (pH 7.4): 507.98
Polar Surface Area: 26 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 158.5±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.801  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  173.4
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  616.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-004  atm-m3/mole
   Group Method:   1.90E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.496E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6623
   Biowin6 (MITI Non-Linear Model):   0.8038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3883
 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):  97.1 Pa (0.728 mm Hg)
  Log Koa (Koawin est  ): 4.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-008 
       Octanol/air (Koa) model:  1.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  1.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0006 E-12 cm3/molecule-sec
      Half-Life =     1.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.182E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.772  days   
  Kb Half-Life at pH 7:       3.553  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.656 (BCF = 45.33)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.127  hours
    Half-Life from Model Lake :      160.7  hours   (6.697 days)

 Removal In Wastewater Treatment:
    Total removal:              13.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.82  percent
    Total to Air:                8.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.03            42.8         1000       
   Water     20.4            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.381           3.24e+003    0          
     Persistence Time: 421 hr

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