ChemSpider 2D Image | 1-Cyclopentyl-4-methylbenzene | C12H16

1-Cyclopentyl-4-methylbenzene

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID8877457

More details:

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

1-Cyclopentyl-4-methylbenzene [ACD/IUPAC Name]
1-Cyclopentyl-4-méthylbenzène [French] [ACD/IUPAC Name]
1-Cyclopentyl-4-methylbenzol [German] [ACD/IUPAC Name]
827-55-4 [RN]
Benzene, 1-cyclopentyl-4-methyl- [ACD/Index Name]
1-CYCLOPENTYL-4-METHYLBENZENE|1-CYCLOPENTYL-4-METHYLBENZENE
AGN-PC-0N93R0
AK141958
AKOS006307961
BENZENE,1-CYCLOPENTYL-4-METHYL-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 244.7±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 46.2±0.8 kJ/mol
    Flash Point: 95.3±7.1 °C
    Index of Refraction: 1.531
    Molar Refractivity: 52.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1426.21
    ACD/KOC (pH 5.5): 6300.32
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1426.21
    ACD/KOC (pH 7.4): 6300.32
    Polar Surface Area: 0 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 169.2±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0569  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.77
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-003  atm-m3/mole
   Group Method:   3.01E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -0.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7806
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3789
   Biowin6 (MITI Non-Linear Model):   0.4739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4788
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5708
     BioHC Half-Life (days)     :  37.2231

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.21 Pa (0.0541 mm Hg)
  Log Koa (Koawin est  ): 5.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  4.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  3.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7573 E-12 cm3/molecule-sec
      Half-Life =     0.910 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5489
      Log Koc:  3.739 

 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 = 3.047 (BCF = 1114)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.538  hours
    Half-Life from Model Lake :      122.9  hours   (5.122 days)

 Removal In Wastewater Treatment:
    Total removal:              81.70  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    63.58  percent
    Total to Air:               17.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            21.8         1000       
   Water     7.58            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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