ChemSpider 2D Image | (3E)-5-Chloro-1,3-pentadiene | C5H7Cl

(3E)-5-Chloro-1,3-pentadiene

  • Molecular FormulaC5H7Cl
  • Average mass102.562 Da
  • Monoisotopic mass102.023628 Da
  • ChemSpider ID557422

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-5-Chlor-1,3-pentadien [German] [ACD/IUPAC Name]
(3E)-5-Chloro-1,3-pentadiene [ACD/IUPAC Name]
(3E)-5-Chloro-1,3-pentadiène [French] [ACD/IUPAC Name]
(3E)-5-Chloropenta-1,3-diene
1,3-Pentadiene, 5-chloro-, (3E)- [ACD/Index Name]
28070-18-0 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 116.6±9.0 °C at 760 mmHg
Vapour Pressure: 21.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.0±3.0 kJ/mol
Flash Point: 17.0±6.2 °C
Index of Refraction: 1.450
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.45
ACD/KOC (pH 5.5): 709.28
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.45
ACD/KOC (pH 7.4): 709.28
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 111.2±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  568.8
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.98 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 :   4.30E-002  atm-m3/mole
   Group Method:   4.06E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.081E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  0.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5873
   Biowin2 (Non-Linear Model)     :   0.4254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4885
   Biowin6 (MITI Non-Linear Model):   0.3770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4798
 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):  2.15E+003 Pa (16.1 mm Hg)
  Log Koa (Koawin est  ): 2.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-009 
       Octanol/air (Koa) model:  7E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-008 
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  5.6E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1549 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.729000 E-17 cm3/molecule-sec
      Half-Life =     1.572 Days (at 7E11 mol/cm3)
      Half-Life =     37.728 Hrs
   Fraction sorbed to airborne particulates (phi): 8.11E-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 = 1.379 (BCF = 23.91)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.179  hours
    Half-Life from Model Lake :      97.78  hours   (4.074 days)

 Removal In Wastewater Treatment:
    Total removal:              62.47  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:               60.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04            2.95         1000       
   Water     43.3            360          1000       
   Soil      54.3            720          1000       
   Sediment  0.421           3.24e+003    0          
     Persistence Time: 148 hr

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