ChemSpider 2D Image | (3Z)-1-Chloro-3-hexene | C6H11Cl

(3Z)-1-Chloro-3-hexene

  • Molecular FormulaC6H11Cl
  • Average mass118.604 Da
  • Monoisotopic mass118.054932 Da
  • ChemSpider ID4941158

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-1-Chlor-3-hexen [German] [ACD/IUPAC Name]
(3Z)-1-Chloro-3-hexene [ACD/IUPAC Name]
(3Z)-1-Chloro-3-hexène [French] [ACD/IUPAC Name]
(3Z)-1-Chlorohex-3-ene
21676-01-7 [RN]
244-522-9 [EINECS]
3-Hexene, 1-chloro-, (3Z)- [ACD/Index Name]
cis-3-Hexenyl chloride
(Z)-1-chlorohex-3-ene
cis-3-Hexenyl chloride-1

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

Density: 0.9±0.1 g/cm3
Boiling Point: 131.4±9.0 °C at 760 mmHg
Vapour Pressure: 11.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 26.7±6.2 °C
Index of Refraction: 1.437
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.47
ACD/KOC (pH 5.5): 1048.59
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.47
ACD/KOC (pH 7.4): 1048.59
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 132.6±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):  142.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  146.3
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-002  atm-m3/mole
   Group Method:   9.52E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.080E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  0.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6881
   Biowin2 (Non-Linear Model)     :   0.7884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0622  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8451  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5214
   Biowin6 (MITI Non-Linear Model):   0.4570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3550
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  697 Pa (5.23 mm Hg)
  Log Koa (Koawin est  ): 2.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3E-009 
       Octanol/air (Koa) model:  1.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-007 
       Mackay model           :  3.44E-007 
       Octanol/air (Koa) model:  1.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2741 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.8741 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.203 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.948 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): 2.5E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.862 (BCF = 72.74)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.178  hours
    Half-Life from Model Lake :      104.2  hours   (4.341 days)

 Removal In Wastewater Treatment:
    Total removal:              79.81  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:               73.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.765           1.43         1000       
   Water     33.7            360          1000       
   Soil      64.5            720          1000       
   Sediment  1.06            3.24e+003    0          
     Persistence Time: 185 hr

Click to predict properties on the Chemicalize site


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