ChemSpider 2D Image | 1734809 | C3H4Cl2

1734809

  • Molecular FormulaC3H4Cl2
  • Average mass110.970 Da
  • Monoisotopic mass109.969009 Da
  • ChemSpider ID10771

More details:






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

1,1-Dichlor-1-propen [German] [ACD/IUPAC Name]
1,1-Dichloro-1-propene [ACD/IUPAC Name]
1,1-Dichloro-1-propène [French] [ACD/IUPAC Name]
1,1-Dichloroprop-1-ene
1,1-DICHLOROPROPENE
1734809
1-Propene, 1,1-dichloro- [ACD/Index Name]
248-134-0 [EINECS]
26952-23-8 [RN]
cis-Dichloropropene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5C5688865R [DBID]
. [DBID]
47793_SUPELCO [DBID]
BRN 1719556 [DBID]
BRN 1719558 [DBID]
BRN 1734809 [DBID]
c0611 [DBID]
C06609 [DBID]
Caswell No. 324A [DBID]
CCRIS 955 [DBID]
More...
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1908
  • Gas Chromatography
    • Retention Index (Kovats):

      657 (estimated with error: 72) NIST Spectra mainlib_107509, replib_20165
    • Retention Index (Normal Alkane):

      642 (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: 563586; 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
      643.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 563586; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      646.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 563586; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      643.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 563586; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      655 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 563586; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 11, 1995, 75-79.) NIST Spectra nist ri
      876.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 563586; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) 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: 78.1±13.0 °C at 760 mmHg
Vapour Pressure: 103.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: 0.6±0.0 °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): 2.43
ACD/BCF (pH 5.5): 41.60
ACD/KOC (pH 5.5): 501.87
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.60
ACD/KOC (pH 7.4): 501.87
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):  111  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  76.5 deg C
    VP  (exp database):  9.08E+01 mm Hg at 20 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 Estimate from Fragments:
    Wat Sol (v1.01 est) =  1176.4 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 :   5.00E-002  atm-m3/mole
   Group Method:   5.23E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-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:  0.311  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.219
      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):  1.21E+004 Pa (90.8 mm Hg)
  Log Koa (Koawin est  ): 2.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-010 
       Octanol/air (Koa) model:  4.06E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.95E-009 
       Mackay model           :  1.98E-008 
       Octanol/air (Koa) model:  3.25E-009 

 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): 1.44E-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:  0.0523 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.087  hours
    Half-Life from Model Lake :      100.2  hours   (4.174 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.32  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.13  percent
    Total to Air:               94.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.1            61.3         1000       
   Water     62.4            900          1000       
   Soil      5.02            1.8e+003     1000       
   Sediment  0.54            8.1e+003     0          
     Persistence Time: 126 hr




                    

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