ChemSpider 2D Image | 4-Chloro-1,2-butadiene | C4H5Cl

4-Chloro-1,2-butadiene

  • Molecular FormulaC4H5Cl
  • Average mass88.535 Da
  • Monoisotopic mass88.007980 Da
  • ChemSpider ID30654

More details:






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

1,2-Butadiene, 4-chloro- [ACD/Index Name]
4-Chlor-1,2-butadien [German] [ACD/IUPAC Name]
4-Chloro-1,2-butadiene [ACD/IUPAC Name]
4-Chloro-1,2-butadiène [French] [ACD/IUPAC Name]
4-Chlorobuta-1,2-diene
25790-55-0 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 91.4±10.0 °C at 760 mmHg
Vapour Pressure: 61.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: 0.5±6.5 °C
Index of Refraction: 1.418
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.66
ACD/KOC (pH 5.5): 282.70
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.66
ACD/KOC (pH 7.4): 282.70
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 10.0±3.0 dyne/cm
Molar Volume: 99.7±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  88 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1321
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1459 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 :   3.41E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.503E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  0.144  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.4747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5178
   Biowin6 (MITI Non-Linear Model):   0.4615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6268
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8E+003 Pa (60 mm Hg)
  Log Koa (Koawin est  ): 2.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-010 
       Octanol/air (Koa) model:  3.68E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-008 
       Mackay model           :  3E-008 
       Octanol/air (Koa) model:  2.95E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9149 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.013500 E-17 cm3/molecule-sec
      Half-Life =    84.889 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.98
      Log Koc:  1.531 

 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 = 1.083 (BCF = 12.11)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.0341 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9763  hours   (58.58 min)
    Half-Life from Model Lake :      89.55  hours   (3.731 days)

 Removal In Wastewater Treatment:
    Total removal:              93.00  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.87  percent
    Total to Air:               92.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.7            10.7         1000       
   Water     78              360          1000       
   Soil      7.83            720          1000       
   Sediment  0.413           3.24e+003    0          
     Persistence Time: 79.1 hr




                    

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