ChemSpider 2D Image | 2-Pentanyl cyclopentanecarboxylate | C11H20O2

2-Pentanyl cyclopentanecarboxylate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID492228

More details:






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

2-Pentanyl cyclopentanecarboxylate [ACD/IUPAC Name]
2-Pentanyl-cyclopentancarboxylat [German] [ACD/IUPAC Name]
Cyclopentanecarboxylate de 2-pentanyle [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-methylbutyl ester [ACD/Index Name]
1-Methylbutyl cyclopentanecarboxylate
Cyclopentanecarboxylic acid, 2-pentyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 220.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 86.9±6.0 °C
Index of Refraction: 1.457
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 365.50
ACD/KOC (pH 5.5): 2377.49
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 365.50
ACD/KOC (pH 7.4): 2377.49
Polar Surface Area: 26 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 192.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.52
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   5.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6480
   Biowin6 (MITI Non-Linear Model):   0.7802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2943
 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):  12.6 Pa (0.0948 mm Hg)
  Log Koa (Koawin est  ): 5.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-007 
       Octanol/air (Koa) model:  8.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.57E-006 
       Mackay model           :  1.9E-005 
       Octanol/air (Koa) model:  7.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9141 E-12 cm3/molecule-sec
      Half-Life =     0.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.2
      Log Koc:  2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.592E-002  L/mol-sec
  Kb Half-Life at pH 8:     309.515  days   
  Kb Half-Life at pH 7:       8.474  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.413 (BCF = 258.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000523 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.905  hours
    Half-Life from Model Lake :      145.5  hours   (6.063 days)

 Removal In Wastewater Treatment:
    Total removal:              42.60  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    29.41  percent
    Total to Air:               12.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.7             23.5         1000       
   Water     16.7            360          1000       
   Soil      78.3            720          1000       
   Sediment  2.32            3.24e+003    0          
     Persistence Time: 433 hr




                    

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