ChemSpider 2D Image | (E)-1,3-Dichloropropene | C3H4Cl2

(E)-1,3-Dichloropropene

  • Molecular FormulaC3H4Cl2
  • Average mass110.970 Da
  • Monoisotopic mass109.969009 Da
  • ChemSpider ID23117
  • Double-bond stereo - Double-bond stereo


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

(E)-1,3-Dichloropropene
(1E)-1,3-Dichlor-1-propen [German] [ACD/IUPAC Name]
(1E)-1,3-Dichloro-1-propene [ACD/IUPAC Name]
(1E)-1,3-Dichloro-1-propène [French] [ACD/IUPAC Name]
(1E)-1,3-Dichloroprop-1-ene
(1E)-1,3-dichloropropene
(E)-1,3-Dichloro-1-propene
1,3-dichloro-1-propene, (E)-isomer
1,3-dichloropropene [Wiki]
1,3-DICHLOROPROPENE, (1E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

21UG87ODPI [DBID]
47793_SUPELCO [DBID]
BRN 1719556 [DBID]
BRN 1719558 [DBID]
c0611 [DBID]
C06609 [DBID]
Caswell No. 324A [DBID]
CCRIS 955 [DBID]
DD 95 [DBID]
EPA Pesticide Chemical Code 029001 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 108.4±15.0 °C at 760 mmHg
Vapour Pressure: 30.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.71
ACD/KOC (pH 5.5): 325.40
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.71
ACD/KOC (pH 7.4): 325.40
Polar Surface Area: 0 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 94.4±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) =  2.29
    Log Kow (Exper. database match) =  2.06
       Exper. Ref:  Tomlin,C (1997)
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  112 deg C
    VP  (exp database):  3.40E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1994
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2800 mg/L (20 deg C)
        Exper. Ref:  DILLING,WL (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1426.6 mg/L
    Wat Sol (Exper. database match) =  2800.00
       Exper. Ref:  DILLING,WL (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-002  atm-m3/mole
   Group Method:   3.22E-003  atm-m3/mole
   Exper Database: 3.55E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -1.448  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.0934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4460
   Biowin6 (MITI Non-Linear Model):   0.1870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6857
 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):  4.53E+003 Pa (34 mm Hg)
  Log Koa (Koawin est  ): 3.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E-010 
       Octanol/air (Koa) model:  7.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.39E-008 
       Mackay model           :  5.29E-008 
       Octanol/air (Koa) model:  5.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3564 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  10.5693 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.143 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.012 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.011261 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.022523 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   101.765 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    50.882 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00355 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.249  hours
    Half-Life from Model Lake :        102  hours   (4.248 days)

 Removal In Wastewater Treatment:
    Total removal:              59.06  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.20  percent
    Total to Air:               57.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.1            17.6         1000       
   Water     63.5            900          1000       
   Soil      23.2            1.8e+003     1000       
   Sediment  0.254           8.1e+003     0          
     Persistence Time: 130 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.29
    Log Kow (Exper. database match) =  2.06
       Exper. Ref:  Tomlin,C (1997)
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  112 deg C
    VP  (exp database):  3.40E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1994
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2800 mg/L (20 deg C)
        Exper. Ref:  DILLING,WL (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1426.6 mg/L
    Wat Sol (Exper. database match) =  2800.00
       Exper. Ref:  DILLING,WL (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-002  atm-m3/mole
   Group Method:   3.22E-003  atm-m3/mole
   Exper Database: 3.55E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -1.448  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.0934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4460
   Biowin6 (MITI Non-Linear Model):   0.1870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6857
 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):  4.53E+003 Pa (34 mm Hg)
  Log Koa (Koawin est  ): 3.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E-010 
       Octanol/air (Koa) model:  7.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.39E-008 
       Mackay model           :  5.29E-008 
       Octanol/air (Koa) model:  5.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3564 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  10.5693 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.143 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.012 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.011261 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.022523 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   101.765 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    50.882 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00355 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.249  hours
    Half-Life from Model Lake :        102  hours   (4.248 days)

 Removal In Wastewater Treatment:
    Total removal:              59.06  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.20  percent
    Total to Air:               57.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.1            17.6         1000       
   Water     63.5            900          1000       
   Soil      23.2            1.8e+003     1000       
   Sediment  0.254           8.1e+003     0          
     Persistence Time: 130 hr




                    

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