ChemSpider 2D Image | 1-Chloro-2-methylcyclohexene | C7H11Cl

1-Chloro-2-methylcyclohexene

  • Molecular FormulaC7H11Cl
  • Average mass130.615 Da
  • Monoisotopic mass130.054932 Da
  • ChemSpider ID491455

More details:

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

1-Chlor-2-methylcyclohexen [German] [ACD/IUPAC Name]
1-Chloro-2-methyl-1-cyclohexene
1-Chloro-2-methylcyclohexene [ACD/IUPAC Name]
1-Chloro-2-méthylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 1-chloro-2-methyl- [ACD/Index Name]
16642-49-2 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 161.0±19.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 46.9±16.9 °C
Index of Refraction: 1.476
Molar Refractivity: 36.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.10
ACD/KOC (pH 5.5): 2881.38
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.10
ACD/KOC (pH 7.4): 2881.38
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 28.2±5.0 dyne/cm
Molar Volume: 130.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.07
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.872E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  0.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5740
   Biowin2 (Non-Linear Model)     :   0.3321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4040
   Biowin6 (MITI Non-Linear Model):   0.2852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2618
 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):  719 Pa (5.39 mm Hg)
  Log Koa (Koawin est  ): 3.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-009 
       Octanol/air (Koa) model:  4.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-007 
       Mackay model           :  3.34E-007 
       Octanol/air (Koa) model:  3.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3597 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.526 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.687675 E-17 cm3/molecule-sec
      Half-Life =     0.090 Days (at 7E11 mol/cm3)
      Half-Life =      2.168 Hrs
   Fraction sorbed to airborne particulates (phi): 2.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  218.5
      Log Koc:  2.339 

 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 = 2.380 (BCF = 240)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.171  hours
    Half-Life from Model Lake :      108.6  hours   (4.525 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.35  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    17.44  percent
    Total to Air:               80.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            1.75         1000       
   Water     50.1            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 156 hr

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