ChemSpider 2D Image | (2E)-1-Chloro-2-heptene | C7H13Cl

(2E)-1-Chloro-2-heptene

  • Molecular FormulaC7H13Cl
  • Average mass132.631 Da
  • Monoisotopic mass132.070572 Da
  • ChemSpider ID4584303

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Chlor-2-hepten [German] [ACD/IUPAC Name]
(2E)-1-Chloro-2-heptene [ACD/IUPAC Name]
(2E)-1-Chloro-2-heptène [French] [ACD/IUPAC Name]
2-Heptene, 1-chloro-, (2E)- [ACD/Index Name]
(2E)-1-CHLOROHEPT-2-ENE
41792-05-6 [RN]
68703-33-3 [RN]

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

NSC147123 [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: 155.7±9.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 42.5±6.2 °C
Index of Refraction: 1.441
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.11
ACD/KOC (pH 5.5): 1483.48
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.11
ACD/KOC (pH 7.4): 1483.48
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 149.1±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.25
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.935 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-001  atm-m3/mole
   Group Method:   3.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.264E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  0.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6814
   Biowin2 (Non-Linear Model)     :   0.7533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8248  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5291
   Biowin6 (MITI Non-Linear Model):   0.4631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3810
 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):  248 Pa (1.86 mm Hg)
  Log Koa (Koawin est  ): 3.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-008 
       Octanol/air (Koa) model:  3.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-007 
       Mackay model           :  9.68E-007 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0969 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.8729 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.428 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.511875 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.240 (BCF = 173.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.0308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.197  hours
    Half-Life from Model Lake :      109.6  hours   (4.568 days)

 Removal In Wastewater Treatment:
    Total removal:              93.08  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    13.46  percent
    Total to Air:               79.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            4.95         1000       
   Water     32.9            360          1000       
   Soil      61.7            720          1000       
   Sediment  2.85            3.24e+003    0          
     Persistence Time: 187 hr

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