1,1-DICHLOROPROPENE C3H4Cl2 structure

Flashcard maker : Ethan Carter

C3H4Cl2 structure
Molecular FormulaC3H4Cl2
Average mass110.970 Da
Density1.2±0.1 g/cm3
Boiling Point78.1±13.0 °C at 760 mmHg
Flash Point0.6±0.0 °C
Molar Refractivity25.5±0.3 cm3
Polarizability10.1±0.5 10-24cm3
Surface Tension25.5±3.0 dyne/cm
Molar Volume94.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • 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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