ChemSpider 2D Image | 1,4-Dichlorobut-2-ene | C4H6Cl2

1,4-Dichlorobut-2-ene

  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID14394

More details:






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

1,4-Dichlor-2-buten [German] [ACD/IUPAC Name]
1,4-Dichlorbut-2-en
1,4-Dichloro-2-butene [ACD/IUPAC Name]
1,4-Dichloro-2-butène [French] [ACD/IUPAC Name]
1,4-Dichlorobut-2-ene [Wiki]
212-121-8 [EINECS]
2-Butene, 1,4-dichloro- [ACD/Index Name]
but-2-ene, 1,4-dichloro-
000110-57-6 [RN]
1,4-DCB
More...

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

NSC9452 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Stability:

      Stable. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      This material is a proven carcinogen in animals. Takeappropriate precautions in its use. Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 155.5±0.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 54.4±0.0 °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: 1.97
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.82
ACD/KOC (pH 5.5): 316.17
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.82
ACD/KOC (pH 7.4): 316.17
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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -48 deg C
    BP  (exp database):  152.5 deg C
    VP  (exp database):  4.09E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  580.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  850 mg/L (25 deg C)
        Exper. Ref:  ALBANESE,V ET AL. (1987)
     Water Sol (Exper. database match) =  580 mg/L (25 deg C)
        Exper. Ref:  ALBANESE,V ET AL. (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  929.99 mg/L
    Wat Sol (Exper. database match) =  850.00
       Exper. Ref:  ALBANESE,V ET AL. (1987)
    Wat Sol (Exper. database match) =  580.00
       Exper. Ref:  ALBANESE,V ET AL. (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-002  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
   Exper Database: 6.64E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -0.459  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.059
      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):  545 Pa (4.09 mm Hg)
  Log Koa (Koawin est  ): 3.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-009 
       Octanol/air (Koa) model:  2.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-007 
       Mackay model           :  4.4E-007 
       Octanol/air (Koa) model:  2.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2865 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  37.6762 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070875 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.141750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    16.169 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.085 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.19E-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 = 1.301 (BCF = 20)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000664 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.127  hours
    Half-Life from Model Lake :      116.9  hours   (4.873 days)

 Removal In Wastewater Treatment:
    Total removal:              24.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:               21.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             7.56         1000       
   Water     23.9            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 410 hr




                    

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