ChemSpider 2D Image | 5-Chloro-1-hexene | C6H11Cl

5-Chloro-1-hexene

  • Molecular FormulaC6H11Cl
  • Average mass118.604 Da
  • Monoisotopic mass118.054932 Da
  • ChemSpider ID10178895

More details:

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

1-Hexene, 5-chloro- [ACD/Index Name]
5-Chlor-1-hexen [German] [ACD/IUPAC Name]
5-Chloro-1-hexene [ACD/IUPAC Name]
5-Chloro-1-hexène [French] [ACD/IUPAC Name]
5-Chlorohex-1-ene
927-54-8 [RN]
MFCD20542232

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

Density: 0.9±0.1 g/cm3
Boiling Point: 121.3±9.0 °C at 760 mmHg
Vapour Pressure: 17.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 20.1±6.2 °C
Index of Refraction: 1.425
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.87
ACD/KOC (pH 5.5): 1367.99
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.87
ACD/KOC (pH 7.4): 1367.99
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 134.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  144.9
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-002  atm-m3/mole
   Group Method:   1.31E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  0.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.3709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4275
   Biowin6 (MITI Non-Linear Model):   0.3377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4074
 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):  3.48E+003 Pa (26.1 mm Hg)
  Log Koa (Koawin est  ): 2.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-010 
       Octanol/air (Koa) model:  1.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-008 
       Mackay model           :  6.9E-008 
       Octanol/air (Koa) model:  1.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8181 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.454 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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 = 1.866 (BCF = 73.4)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.0131 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.16  hours
    Half-Life from Model Lake :        104  hours   (4.332 days)

 Removal In Wastewater Treatment:
    Total removal:              84.32  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.69  percent
    Total to Air:               78.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.69            6.42         1000       
   Water     37.3            360          1000       
   Soil      57.8            720          1000       
   Sediment  1.18            3.24e+003    0          
     Persistence Time: 166 hr

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