ChemSpider 2D Image | 6-Chloro-1-hexene | C6H11Cl

6-Chloro-1-hexene

  • Molecular FormulaC6H11Cl
  • Average mass118.604 Da
  • Monoisotopic mass118.054932 Da
  • ChemSpider ID63418

More details:

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

1-Hexene, 6-chloro- [ACD/Index Name]
213-186-5 [EINECS]
6-Chlor-1-hexen [German] [ACD/IUPAC Name]
6-Chloro-1-hexene [ACD/IUPAC Name]
6-Chloro-1-hexène [French] [ACD/IUPAC Name]
6-chlorohex-1-ene
928-89-2 [RN]
MFCD00039391 [MDL number]
(2-Amino-5-chloro-3,4-dimethoxyphenyl)methanol [ACD/IUPAC Name]
[1-(1-piperidyl)cyclohexyl]methanamine dihydrochloride;[1-(Piperidin-1-yl)cyclohexyl]methanamine
More...

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

543144_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 140.5±19.0 °C at 760 mmHg
Vapour Pressure: 7.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 32.6±9.0 °C
Index of Refraction: 1.427
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.06
ACD/KOC (pH 5.5): 1432.29
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.06
ACD/KOC (pH 7.4): 1432.29
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 134.1±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  125.4
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.81 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:   1.14E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  0.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.897
      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)    :   0.5766
   Biowin6 (MITI Non-Linear Model):   0.5661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7048
 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):  1.04E+003 Pa (7.8 mm Hg)
  Log Koa (Koawin est  ): 2.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-009 
       Octanol/air (Koa) model:  1.94E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-007 
       Mackay model           :  2.31E-007 
       Octanol/air (Koa) model:  1.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7120 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.320 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): 1.67E-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 = 1.922 (BCF = 83.62)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.167  hours
    Half-Life from Model Lake :      104.1  hours   (4.336 days)

 Removal In Wastewater Treatment:
    Total removal:              82.61  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     6.76  percent
    Total to Air:               75.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.07            6.27         1000       
   Water     32.7            360          1000       
   Soil      63              720          1000       
   Sediment  1.21            3.24e+003    0          
     Persistence Time: 190 hr

Click to predict properties on the Chemicalize site


Advertisement