1,1-DICHLOROPROPENE C3H4Cl2 structure

essay A+

Get Full Essay

Get access to this section to get all the help you need with your essay and educational goals.

Get Access

C3H4Cl2 structure
Molecular Formula C3H4Cl2
Average mass 110.970 Da
Density 1.2±0.1 g/cm3
Boiling Point 78.1±13.0 °C at 760 mmHg
Flash Point 0.6±0.0 °C
Molar Refractivity 25.5±0.3 cm3
Polarizability 10.1±0.5 10-24cm3
Surface Tension 25.5±3.0 dyne/cm
Molar Volume 94.2±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




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member
unlock