ChemSpider 2D Image | 1,1-Dichloro-1-butene | C4H6Cl2

1,1-Dichloro-1-butene

  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID2298424

More details:

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

1,1-Dichlor-1-buten [German] [ACD/IUPAC Name]
1,1-Dichloro-1-butene [ACD/IUPAC Name]
1,1-Dichloro-1-butène [French] [ACD/IUPAC Name]
1,1-Dichlorobut-1-ene
17219-58-8 [RN]
1-Butene, 1,1-dichloro- [ACD/Index Name]
Butene, dichloro-
DICHLOROBUTEN
Dichlorobutene

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

NA2920 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 106.1±13.0 °C at 760 mmHg
Vapour Pressure: 33.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 27.3±13.8 °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: 2.83
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.85
ACD/KOC (pH 5.5): 856.92
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.85
ACD/KOC (pH 7.4): 856.92
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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  48.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  253.8
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.8 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 :   6.64E-002  atm-m3/mole
   Group Method:   8.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.162E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  0.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.586
      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):  6.21E+003 Pa (46.6 mm Hg)
  Log Koa (Koawin est  ): 2.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-010 
       Octanol/air (Koa) model:  9.46E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-008 
       Mackay model           :  3.86E-008 
       Octanol/air (Koa) model:  7.57E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9336 E-12 cm3/molecule-sec
      Half-Life =     2.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.016 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.8E-008 (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 = 1.625 (BCF = 42.15)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.0888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.148  hours
    Half-Life from Model Lake :      106.3  hours   (4.428 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.22  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:               94.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.4            49.8         1000       
   Water     62              900          1000       
   Soil      8.17            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 126 hr

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