ChemSpider 2D Image | Cyclopentyl 3-methylbutanoate | C10H18O2

Cyclopentyl 3-methylbutanoate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID199137

More details:

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

3-Méthylbutanoate de cyclopentyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, cyclopentyl ester [ACD/Index Name]
Cyclopentyl 3-methylbutanoate [ACD/IUPAC Name]
Cyclopentyl-3-methylbutanoat [German] [ACD/IUPAC Name]
5452-04-0 [RN]
6312-14-7 [RN]

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

NSC21893 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 202.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 74.7±6.0 °C
Index of Refraction: 1.448
Molar Refractivity: 48.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.67
ACD/KOC (pH 5.5): 1378.44
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.67
ACD/KOC (pH 7.4): 1378.44
Polar Surface Area: 26 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 30.4±5.0 dyne/cm
Molar Volume: 179.9±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.269  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.85
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6403
   Biowin6 (MITI Non-Linear Model):   0.7759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2683
 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):  32.9 Pa (0.247 mm Hg)
  Log Koa (Koawin est  ): 5.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-008 
       Octanol/air (Koa) model:  3.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-006 
       Mackay model           :  7.29E-006 
       Octanol/air (Koa) model:  3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6998 E-12 cm3/molecule-sec
      Half-Life =     1.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.6
      Log Koc:  2.336 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.331E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.650  years  
  Kb Half-Life at pH 7:      16.497  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.035 (BCF = 108.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.993  hours
    Half-Life from Model Lake :        153  hours   (6.374 days)

 Removal In Wastewater Treatment:
    Total removal:              23.70  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.28  percent
    Total to Air:               10.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.9             26.5         1000       
   Water     18.5            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.909           3.24e+003    0          
     Persistence Time: 428 hr

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