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ChemSpider 2D Image | 6-Chloro-2-methyl-2-hexene | C7H13Cl

6-Chloro-2-methyl-2-hexene

  • Molecular FormulaC7H13Cl
  • Average mass132.631 Da
  • Monoisotopic mass132.070572 Da
  • ChemSpider ID14696229

More details:






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

2-Hexene, 6-chloro-2-methyl- [ACD/Index Name]
6-Chlor-2-methyl-2-hexen [German] [ACD/IUPAC Name]
6-Chloro-2-methyl-2-hexene [ACD/IUPAC Name]
6-Chloro-2-méthyl-2-hexène [French] [ACD/IUPAC Name]

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

Density: 0.9±0.0 g/cm3
Boiling Point: 154.9±0.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 37.6±0.0 kJ/mol
Flash Point: 42.1±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 39.2±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 392.02
ACD/KOC (pH 5.5): 2499.75
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 392.02
ACD/KOC (pH 7.4): 2499.75
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.0 10-24cm3
Surface Tension: 24.9±0.0 dyne/cm
Molar Volume: 148.9±0.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  44.1
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-001  atm-m3/mole
   Group Method:   1.17E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  0.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5730
   Biowin2 (Non-Linear Model)     :   0.3257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4739
   Biowin6 (MITI Non-Linear Model):   0.3574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6667
 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):  329 Pa (2.47 mm Hg)
  Log Koa (Koawin est  ): 3.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-009 
       Octanol/air (Koa) model:  3.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-007 
       Mackay model           :  7.29E-007 
       Octanol/air (Koa) model:  2.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1710 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.29E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.8
      Log Koc:  2.628 

 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 = 2.283 (BCF = 192)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.0117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.233  hours
    Half-Life from Model Lake :        110  hours   (4.584 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    15.90  percent
    Total to Air:               68.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           0.523        1000       
   Water     19.1            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  3.32            8.1e+003     0          
     Persistence Time: 414 hr




                    

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