ChemSpider 2D Image | (1Z)-1,2-dichloropropene | C3H4Cl2

(1Z)-1,2-dichloropropene

  • Molecular FormulaC3H4Cl2
  • Average mass110.970 Da
  • Monoisotopic mass109.969009 Da
  • ChemSpider ID4576137
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-1,2-Dichlor-1-propen [German] [ACD/IUPAC Name]
(1Z)-1,2-Dichloro-1-propene [ACD/IUPAC Name]
(1Z)-1,2-Dichloro-1-propène [French] [ACD/IUPAC Name]
(1Z)-1,2-Dichloroprop-1-ene
(1Z)-1,2-dichloropropene
1,2-DICHLOROPROPENE, (1Z)-
1-Propene, 1,2-dichloro-, (1Z)- [ACD/Index Name]
1-Propene, 1,2-dichloro-, (Z)-
6923-20-2 [RN]
More...

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

VB85I61U02 [DBID]
. [DBID] [ISO] [ACD/IUPAC Name] [RN] [Trade name] [USP] [Wiki] [WLN]
47793_SUPELCO [DBID]
BRN 1719545 [DBID]
BRN 1719556 [DBID]
BRN 1719558 [DBID]
c0611 [DBID]
C06609 [DBID]
Caswell No. 324A [DBID]
CCRIS 955 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound Toxin, Toxin-Target Database T3D1909
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      720 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 6923202; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
    • Retention Index (Linear):

      765 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 6923202; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 86.4±13.0 °C at 760 mmHg
Vapour Pressure: 74.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.3±3.0 kJ/mol
Flash Point: 15.7±13.8 °C
Index of Refraction: 1.455
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.22
ACD/KOC (pH 5.5): 463.39
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.22
ACD/KOC (pH 7.4): 463.39
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 94.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  130  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  2.40E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  748.8
       log Kow used: 2.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2700 mg/L (25 deg C)
        Exper. Ref:  GUNTHER,FA ET AL. (1968)
     Water Sol (Exper. database match) =  2700 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1176.4 mg/L
    Wat Sol (Exper. database match) =  2700.00
       Exper. Ref:  GUNTHER,FA ET AL. (1968)
    Wat Sol (Exper. database match) =  2700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.91E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -0.697  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.227
      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)    :   0.3908
   Biowin6 (MITI Non-Linear Model):   0.1292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6537
 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):  3.2E+003 Pa (24 mm Hg)
  Log Koa (Koawin est  ): 3.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-010 
       Octanol/air (Koa) model:  4.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-008 
       Mackay model           :  7.5E-008 
       Octanol/air (Koa) model:  3.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9683 E-12 cm3/molecule-sec
      Half-Life =     2.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.344 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): 5.44E-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 = 1.247 (BCF = 17.65)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00491 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :      101.4  hours   (4.226 days)

 Removal In Wastewater Treatment:
    Total removal:              66.50  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:               64.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22              61.3         1000       
   Water     45.8            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  0.397           8.1e+003     0          
     Persistence Time: 178 hr




                    

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