ChemSpider 2D Image | Cyclopentyl-p-tolyl-methanone | C13H16O

Cyclopentyl-p-tolyl-methanone

  • Molecular FormulaC13H16O
  • Average mass188.266 Da
  • Monoisotopic mass188.120117 Da
  • ChemSpider ID9990966

More details:

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

Cyclopentyl(4-methylphenyl)methanon [German] [ACD/IUPAC Name]
Cyclopentyl(4-methylphenyl)methanone [ACD/IUPAC Name]
Cyclopentyl(4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Cyclopentyl-p-tolyl-methanone
Methanone, cyclopentyl(4-methylphenyl)- [ACD/Index Name]
[97802-97-6] [RN]
4-Methylphenyl cyclopentyl ketone
97802-97-6 [RN]
Cyclopentyl 4-methylphenyl ketone
cyclopentyl-(4-methylphenyl)methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 298.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.8±3.0 kJ/mol
    Flash Point: 124.8±13.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 369.61
    ACD/KOC (pH 5.5): 2396.59
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 369.61
    ACD/KOC (pH 7.4): 2396.59
    Polar Surface Area: 17 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 182.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00203  (Modified Grain method)
    Subcooled liquid VP: 0.00411 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.26
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-005  atm-m3/mole
   Group Method:   8.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -3.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7194
   Biowin2 (Non-Linear Model)     :   0.6129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4355
   Biowin6 (MITI Non-Linear Model):   0.3842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7499
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.548 Pa (0.00411 mm Hg)
  Log Koa (Koawin est  ): 7.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-006 
       Octanol/air (Koa) model:  4.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000198 
       Mackay model           :  0.000438 
       Octanol/air (Koa) model:  0.000324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7287 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  946.2
      Log Koc:  2.976 

 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 = 1.540 (BCF = 34.64)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      98.31  hours   (4.096 days)
    Half-Life from Model Lake :       1187  hours   (49.48 days)

 Removal In Wastewater Treatment:
    Total removal:              30.33  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.69  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.665           18.7         1000       
   Water     16.5            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  3.9             8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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