ChemSpider 2D Image | (E)-6-chlorohex-2-enenitrile | C6H8ClN

(E)-6-chlorohex-2-enenitrile

  • Molecular FormulaC6H8ClN
  • Average mass129.587 Da
  • Monoisotopic mass129.034531 Da
  • ChemSpider ID8948315

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-6-Chlor-2-hexennitril [German] [ACD/IUPAC Name]
(2E)-6-Chloro-2-hexènenitrile [French] [ACD/IUPAC Name]
152329-41-4 [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: 225.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 91.3±17.6 °C
Index of Refraction: 1.463
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.25
ACD/KOC (pH 5.5): 360.94
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.25
ACD/KOC (pH 7.4): 360.94
Polar Surface Area: 24 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 126.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.102  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1299
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3472.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-004  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8815
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5600
   Biowin6 (MITI Non-Linear Model):   0.4316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7523
 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):  12.7 Pa (0.0955 mm Hg)
  Log Koa (Koawin est  ): 4.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  3.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.51E-006 
       Mackay model           :  1.88E-005 
       Octanol/air (Koa) model:  2.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0229 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  12.2389 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   11.644 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   10.487 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028437 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    40.299 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.149 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.05
      Log Koc:  1.982 

 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 = 0.731 (BCF = 5.378)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       97.9  hours   (4.079 days)
    Half-Life from Model Lake :       1163  hours   (48.48 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            22.7         1000       
   Water     33.8            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 733 hr

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