ChemSpider 2D Image | (2E)-1,3-Dichloro-2-butene | C4H6Cl2

(2E)-1,3-Dichloro-2-butene

  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID559005

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,3-Dichlor-2-buten [German] [ACD/IUPAC Name]
(2E)-1,3-Dichloro-2-butene [ACD/IUPAC Name]
(2E)-1,3-Dichloro-2-butène [French] [ACD/IUPAC Name]
(2E)-1,3-Dichlorobut-2-ene
1,3-DICHLORO-2-BUTENE, (2E)-
1,4-Dichloro-2-butene (cis+trans)
2-Butene, 1,3-dichloro-, (2E)- [ACD/Index Name]
7415-31-8 [RN]
764-41-0 [RN]
MFCD00000861 [MDL number]
More...

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

1361446 [DBID]
PWG1E5MRLJ [DBID]
BRN 0906754 [DBID]
BRN 1719685 [DBID]
HSDB 1500 [DBID]
NSC 8749 [DBID]
NSC8749 [DBID]
UNII:PWG1E5MRLJ [DBID]
UNII-PWG1E5MRLJ [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 131.9±15.0 °C at 760 mmHg
Vapour Pressure: 11.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.24
ACD/KOC (pH 5.5): 532.89
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.24
ACD/KOC (pH 7.4): 532.89
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 110.7±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):  124.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  131 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  363.1
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  766.89 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 :   3.84E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.335E-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:  0.196  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.644
      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)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.1320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6797
 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 (8.85 mm Hg)
  Log Koa (Koawin est  ): 2.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-009 
       Octanol/air (Koa) model:  1.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.18E-008 
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  8.65E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3602 E-12 cm3/molecule-sec
      Half-Life =     0.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.938 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.146396 E-17 cm3/molecule-sec
      Half-Life =     7.828 Days (at 7E11 mol/cm3)
   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    :  124.9
      Log Koc:  2.096 

 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 = 1.485 (BCF = 30.52)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.0384 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.158  hours
    Half-Life from Model Lake :      106.4  hours   (4.432 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:               91.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.6            16.3         1000       
   Water     70.4            900          1000       
   Soil      13.9            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 112 hr

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