ChemSpider 2D Image | [(1E)-4-Methyl-1-penten-1-yl]cyclohexane | C12H22

[(1E)-4-Methyl-1-penten-1-yl]cyclohexane

  • Molecular FormulaC12H22
  • Average mass166.303 Da
  • Monoisotopic mass166.172150 Da
  • ChemSpider ID4863501
  • Double-bond stereo - Double-bond stereo


More details:






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

[(1E)-4-Methyl-1-penten-1-yl]cyclohexan [German] [ACD/IUPAC Name]
[(1E)-4-Methyl-1-penten-1-yl]cyclohexane [ACD/IUPAC Name]
[(1E)-4-Méthyl-1-pentén-1-yl]cyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, [(1E)-4-methyl-1-penten-1-yl]- [ACD/Index Name]
CYCLOHEXANE, (4-METHYL-1-PENTENYL)-, (E)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 214.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.2±0.8 kJ/mol
Flash Point: 72.3±13.0 °C
Index of Refraction: 1.508
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4185.59
ACD/KOC (pH 5.5): 13615.92
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4185.59
ACD/KOC (pH 7.4): 13615.92
Polar Surface Area: 0 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 192.2±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.342  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2239
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  1.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8316  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3404
   Biowin6 (MITI Non-Linear Model):   0.3107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1706
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1112
     BioHC Half-Life (days)     :  12.9173

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.1 Pa (0.316 mm Hg)
  Log Koa (Koawin est  ): 4.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-008 
       Octanol/air (Koa) model:  5.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.57E-006 
       Mackay model           :  5.7E-006 
       Octanol/air (Koa) model:  4.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2699 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.8699 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.827 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 3.735 (BCF = 5437)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.645 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.317  hours
    Half-Life from Model Lake :      122.5  hours   (5.104 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.54  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    59.00  percent
    Total to Air:               40.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           1.34         1000       
   Water     9.8             360          1000       
   Soil      40.6            720          1000       
   Sediment  49.4            3.24e+003    0          
     Persistence Time: 576 hr




                    

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