ChemSpider 2D Image | 1-Cyclopentyl-1-butanone | C9H16O

1-Cyclopentyl-1-butanone

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID212497

More details:

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

1-Butanone, 1-cyclopentyl- [ACD/Index Name]
1-Cyclopentyl-1-butanon [German] [ACD/IUPAC Name]
1-Cyclopentyl-1-butanone [ACD/IUPAC Name]
1-Cyclopentyl-1-butanone [French] [ACD/IUPAC Name]
6635-68-3 [RN]
(-)-α-allyl-cyclopentanemethanol
1-CYCLOPENTYLBUTAN-1-ONE
222180-08-7 [RN]
7595-40-6 [RN]
MFCD04368901

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

NSC52300 [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: 197.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.3±3.0 kJ/mol
    Flash Point: 73.6±6.1 °C
    Index of Refraction: 1.455
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.92
    ACD/KOC (pH 5.5): 396.40
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.92
    ACD/KOC (pH 7.4): 396.40
    Polar Surface Area: 17 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 153.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  582.1
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1605.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-004  atm-m3/mole
   Group Method:   5.60E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -2.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.6375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.7322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0240
 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):  92.8 Pa (0.696 mm Hg)
  Log Koa (Koawin est  ): 4.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-008 
       Octanol/air (Koa) model:  1.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-006 
       Mackay model           :  2.59E-006 
       Octanol/air (Koa) model:  1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6239 E-12 cm3/molecule-sec
      Half-Life =     0.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.26
      Log Koc:  1.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.245 (BCF = 17.57)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.59  hours
    Half-Life from Model Lake :      247.5  hours   (10.31 days)

 Removal In Wastewater Treatment:
    Total removal:               5.98  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:                2.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.06            18.8         1000       
   Water     25.3            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 416 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  582.1
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1605.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-004  atm-m3/mole
   Group Method:   5.60E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -2.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.6375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.7322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0240
 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):  92.8 Pa (0.696 mm Hg)
  Log Koa (Koawin est  ): 4.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-008 
       Octanol/air (Koa) model:  1.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-006 
       Mackay model           :  2.59E-006 
       Octanol/air (Koa) model:  1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6239 E-12 cm3/molecule-sec
      Half-Life =     0.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.26
      Log Koc:  1.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.245 (BCF = 17.57)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.59  hours
    Half-Life from Model Lake :      247.5  hours   (10.31 days)

 Removal In Wastewater Treatment:
    Total removal:               5.98  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:                2.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.06            18.8         1000       
   Water     25.3            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 416 hr

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