ChemSpider 2D Image | 2-Pentanyl cyclohexanecarboxylate | C12H22O2

2-Pentanyl cyclohexanecarboxylate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID8783401

More details:






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

2-Pentanyl cyclohexanecarboxylate [ACD/IUPAC Name]
2-Pentanyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
4-Trans-pentyl cyclohexane carboxylic acid
Cyclohexanecarboxylate de 2-pentanyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-methylbutyl ester [ACD/Index Name]
Pentan-2-yl cyclohexanecarboxylate
38289-27-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 237.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 99.0±6.0 °C
Index of Refraction: 1.455
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 569.46
ACD/KOC (pH 5.5): 3265.60
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 569.46
ACD/KOC (pH 7.4): 3265.60
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 210.5±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0356  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.997
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-004  atm-m3/mole
   Group Method:   7.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6260
   Biowin6 (MITI Non-Linear Model):   0.7499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1743
 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):  4.6 Pa (0.0345 mm Hg)
  Log Koa (Koawin est  ): 5.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  2.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  1.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6895 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.851E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.754  years  
  Kb Half-Life at pH 7:      37.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.791 (BCF = 617.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.553  hours
    Half-Life from Model Lake :      145.9  hours   (6.08 days)

 Removal In Wastewater Treatment:
    Total removal:              64.19  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    53.43  percent
    Total to Air:               10.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            17.5         1000       
   Water     15.3            360          1000       
   Soil      76.3            720          1000       
   Sediment  6.27            3.24e+003    0          
     Persistence Time: 449 hr




                    

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