ChemSpider 2D Image | 1,3-Dichloroallene | C3H2Cl2

1,3-Dichloroallene

  • Molecular FormulaC3H2Cl2
  • Average mass108.954 Da
  • Monoisotopic mass107.953354 Da
  • ChemSpider ID49724

More details:

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

1,2-Propadiene, 1,3-dichloro- [ACD/Index Name]
1,3-Dichlorallen [German] [ACD/IUPAC Name]
1,3-Dichloroallene [ACD/IUPAC Name]
1,3-Dichloroallène [French] [ACD/IUPAC Name]
1,3-dichloropropa-1,2-diene
83682-32-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 110.7±10.0 °C at 760 mmHg
Vapour Pressure: 27.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 30.0±12.9 °C
Index of Refraction: 1.464
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.88
ACD/KOC (pH 5.5): 274.16
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.88
ACD/KOC (pH 7.4): 274.16
Polar Surface Area: 0 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 12.2±3.0 dyne/cm
Molar Volume: 93.1±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  92.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1049
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1045.4 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 :   3.19E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  0.115  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4729
   Biowin2 (Non-Linear Model)     :   0.0959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4026
   Biowin6 (MITI Non-Linear Model):   0.1369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6597
 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):  1.19E+004 Pa (89.3 mm Hg)
  Log Koa (Koawin est  ): 2.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-010 
       Octanol/air (Koa) model:  4.32E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.1E-009 
       Mackay model           :  2.02E-008 
       Octanol/air (Koa) model:  3.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5137 E-12 cm3/molecule-sec
      Half-Life =     4.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.061 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000307 E-17 cm3/molecule-sec
      Half-Life =  3736.119 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 1.121 (BCF = 13.2)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0319 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.084  hours
    Half-Life from Model Lake :      99.36  hours   (4.14 days)

 Removal In Wastewater Treatment:
    Total removal:              92.56  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.92  percent
    Total to Air:               91.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.2            102          1000       
   Water     57.2            900          1000       
   Soil      5.21            1.8e+003     1000       
   Sediment  0.368           8.1e+003     0          
     Persistence Time: 137 hr

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