ChemSpider 2D Image | (2E)-1-Chloro-2-pentene | C5H9Cl

(2E)-1-Chloro-2-pentene

  • Molecular FormulaC5H9Cl
  • Average mass104.578 Da
  • Monoisotopic mass104.039276 Da
  • ChemSpider ID557390

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Chlor-2-penten [German] [ACD/IUPAC Name]
(2E)-1-Chloro-2-pentene [ACD/IUPAC Name]
(2E)-1-Chloro-2-pentène [French] [ACD/IUPAC Name]
(2E)-1-Chloropent-2-ene
2-Pentene, 1-chloro-, (2E)- [ACD/Index Name]
10071-60-0 [RN]
1-chloro-pent-2-ene
1-CHLOROPENT-2-ENE
2-Pentene, 1-chloro-
6261-25-2 [RN]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 109.5±0.0 °C at 760 mmHg
Vapour Pressure: 29.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±3.0 kJ/mol
Flash Point: 9.6±6.2 °C
Index of Refraction: 1.432
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.70
ACD/KOC (pH 5.5): 841.85
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.70
ACD/KOC (pH 7.4): 841.85
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 116.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  428.8
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  719.37 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 :   7.09E-002  atm-m3/mole
   Group Method:   1.54E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  0.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6948
   Biowin2 (Non-Linear Model)     :   0.8197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0932  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5137
   Biowin6 (MITI Non-Linear Model):   0.4509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3291
 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):  1.99E+003 Pa (14.9 mm Hg)
  Log Koa (Koawin est  ): 2.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-009 
       Octanol/air (Koa) model:  5.86E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-008 
       Mackay model           :  1.21E-007 
       Octanol/air (Koa) model:  4.69E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3202 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.0962 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.562 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): 8.77E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.484 (BCF = 30.45)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.0154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      97.56  hours   (4.065 days)

 Removal In Wastewater Treatment:
    Total removal:              85.92  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:               83.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.36            5.23         1000       
   Water     60.4            360          1000       
   Soil      33.5            720          1000       
   Sediment  0.753           3.24e+003    0          
     Persistence Time: 103 hr

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