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ChemSpider 2D Image | 4-Methylpentyl cyclopentanecarboxylate | C12H22O2

4-Methylpentyl cyclopentanecarboxylate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID492221

More details:

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

4-Methylpentyl cyclopentanecarboxylate [ACD/IUPAC Name]
4-Methylpentyl-cyclopentancarboxylat [German] [ACD/IUPAC Name]
Cyclopentanecarboxylate de 4-méthylpentyle [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 4-methylpentyl ester [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 237.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 98.8±6.0 °C
Index of Refraction: 1.458
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 558.13
ACD/KOC (pH 5.5): 3218.95
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 558.13
ACD/KOC (pH 7.4): 3218.95
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 209.2±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):  243.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0389  (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) =  30.784 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:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-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)    :   0.6557
   Biowin6 (MITI Non-Linear Model):   0.7843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3203
 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):  5 Pa (0.0375 mm Hg)
  Log Koa (Koawin est  ): 5.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-007 
       Octanol/air (Koa) model:  2.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.8E-005 
       Octanol/air (Koa) model:  1.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5847 E-12 cm3/molecule-sec
      Half-Life =     0.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  752
      Log Koc:  2.876 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.302E-002  L/mol-sec
  Kb Half-Life at pH 8:     186.458  days   
  Kb Half-Life at pH 7:       5.105  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:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.978  hours
    Half-Life from Model Lake :      150.6  hours   (6.274 days)

 Removal In Wastewater Treatment:
    Total removal:              62.71  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    54.22  percent
    Total to Air:                8.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            22.2         1000       
   Water     15.7            360          1000       
   Soil      75.5            720          1000       
   Sediment  6.4             3.24e+003    0          
     Persistence Time: 455 hr

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