ChemSpider 2D Image | 3,3-DICHLOROPROPENE | C3H4Cl2

3,3-DICHLOROPROPENE

  • Molecular FormulaC3H4Cl2
  • Average mass110.970 Da
  • Monoisotopic mass109.969009 Da
  • ChemSpider ID10770

More details:

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

1-Propene, 3,3-dichloro- [ACD/Index Name]
3,3-Dichlor-1-propen [German] [ACD/IUPAC Name]
3,3-Dichloro-1-propene [ACD/IUPAC Name]
3,3-Dichloro-1-propène [French] [ACD/IUPAC Name]
3,3-Dichloroprop-1-ene
3,3-DICHLOROPROPENE
563-57-5 [RN]
(1E)-1,3-Dichloro-1-propene [ACD/IUPAC Name]
(1E)-1,3-Dichloroprop-1-ene
(E)-1,3-Dichloro-1-propene
More...

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

RIF84XGM76 [DBID]
47793_SUPELCO [DBID]
BRN 1719556 [DBID]
BRN 1719558 [DBID]
c0611 [DBID]
C06609 [DBID]
Caswell No. 324A [DBID]
CCRIS 955 [DBID]
DD 95 [DBID]
EPA Pesticide Chemical Code 029001 [DBID]
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  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound Toxin, Toxin-Target Database T3D1911
  • Gas Chromatography

    • Retention Index (Kovats):

      655 (estimated with error: 72) NIST Spectra mainlib_26727, replib_1547

    • Retention Index (Normal Alkane):

      656 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 563575; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 84.4±0.0 °C at 760 mmHg
Vapour Pressure: 80.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: 3.0±15.1 °C
Index of Refraction: 1.439
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.62
ACD/KOC (pH 5.5): 248.92
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.62
ACD/KOC (pH 7.4): 248.92
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 96.3±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  72.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  84.4 deg C
    VP  (exp database):  7.05E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1694
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2228.6 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 :   1.20E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.258E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -0.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.0934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.1223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4203
 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):  9.4E+003 Pa (70.5 mm Hg)
  Log Koa (Koawin est  ): 2.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-010 
       Octanol/air (Koa) model:  6.44E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-008 
       Mackay model           :  2.55E-008 
       Octanol/air (Koa) model:  5.15E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2681 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.333 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.85E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.927 (BCF = 8.45)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.126  hours
    Half-Life from Model Lake :      100.6  hours   (4.192 days)

 Removal In Wastewater Treatment:
    Total removal:              82.51  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.85  percent
    Total to Air:               81.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.01            8.16         1000       
   Water     79.5            900          1000       
   Soil      11.2            1.8e+003     1000       
   Sediment  0.352           8.1e+003     0          
     Persistence Time: 99.9 hr

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