ChemSpider 2D Image | 1,4-DICHLOROBUTENE | C4H6Cl2

1,4-DICHLOROBUTENE

  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID4518571

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1,4-Dichlor-1-buten [German] [ACD/IUPAC Name]
(1E)-1,4-Dichloro-1-butène [French] [ACD/IUPAC Name]
(1E)-1,4-Dichloro-1-butene [ACD/IUPAC Name]
1,4-Dichloro-1-butene [ACD/IUPAC Name]
1,4-DICHLOROBUTENE
1-Butene, 1,4-dichloro- [ACD/Index Name]
1-Butene, 1,4-dichloro-, (1E)- [ACD/Index Name]
butene, 1,4-dichloro-
trans-1,4-Dichlorobutene
1087705-67-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 146.5±23.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 48.1±16.2 °C
Index of Refraction: 1.459
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.80
ACD/KOC (pH 5.5): 450.70
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.80
ACD/KOC (pH 7.4): 450.70
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 110.9±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  405.5
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  466.64 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 :   3.25E-002  atm-m3/mole
   Group Method:   1.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.865E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  0.123  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.0779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4537
   Biowin6 (MITI Non-Linear Model):   0.1907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7117
 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):  1.18E+003 Pa (8.82 mm Hg)
  Log Koa (Koawin est  ): 2.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-009 
       Octanol/air (Koa) model:  1.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.21E-008 
       Mackay model           :  2.04E-007 
       Octanol/air (Koa) model:  8.91E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6168 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  14.2128 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   10.173 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    9.031 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.081331 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.045 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.48E-007 (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 = 1.441 (BCF = 27.62)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.47  hours
    Half-Life from Model Lake :      109.8  hours   (4.574 days)

 Removal In Wastewater Treatment:
    Total removal:              46.31  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.00  percent
    Total to Air:               43.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.67            19.2         1000       
   Water     28.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.409           8.1e+003     0          
     Persistence Time: 296 hr

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