2,2-DICHLOROPROPANE C3H6Cl2 structure

Flashcard maker : Anna Collins

C3H6Cl2 structure
Molecular FormulaC3H6Cl2
Average mass112.986 Da
Density1.1±0.1 g/cm3
Boiling Point72.0±8.0 °C at 760 mmHg
Flash Point-5.0±0.0 °C
Molar Refractivity25.6±0.3 cm3
Polarizability10.2±0.5 10-24cm3
Surface Tension24.1±3.0 dyne/cm
Molar Volume100.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -34 °C Jean-Claude Bradley Open Melting Point Dataset 13450
      -33.8 °C Jean-Claude Bradley Open Melting Point Dataset 19373
      -35 °C SynQuest 65319, 1100-5-07
    • Experimental Boiling Point:

      68-69 °C SynQuest 65319, 1100-5-07
    • Experimental Flash Point:

      -5 °C SynQuest 65319, 1100-5-07
    • Experimental Gravity:

      25 g/mL SynQuest 1100-5-07
      1.082 g/mL SynQuest 1100-5-07
  • Miscellaneous
    • Safety:

      Highly flammable/Irritant SynQuest 1100-5-07, 65319
      TBC SynQuest 1100-5-07
  • Gas Chromatography
    • Retention Index (Kovats):

      550 (estimated with error: 72) NIST Spectra mainlib_229628, replib_1701, replib_107521
    • Retention Index (Normal Alkane):

      605 (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: 594207; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594207; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594207; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98.) NIST Spectra nist ri
      602.1 (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: 594207; 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
      601.5 (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: 594207; 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
      598 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594207; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri
      603.4 (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: 594207; 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
      619 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 594207; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
      584 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 36 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; CAS no: 594207; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, C.; Liang, H.; Han, S., The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry, Chin. J. Chromatogr., 14(6), 1996, 421-424.) NIST Spectra nist ri
      608 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 594207; 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
    • Retention Index (Linear):

      602 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 594207; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 72.0±8.0 °C at 760 mmHg
Vapour Pressure: 132.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.0±3.0 kJ/mol
Flash Point: -5.0±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.51
ACD/KOC (pH 5.5): 382.95
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.51
ACD/KOC (pH 7.4): 382.95
Polar Surface Area: 0 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 100.9±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) = 2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 50.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -85.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 135 (Mean VP of Antoine & Grain methods)
 MP (exp database): -33.8 deg C
 BP (exp database): 69.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 343.5
 log Kow used: 2.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1080.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.61E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.843E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.92 (KowWin est)
 Log Kaw used: -0.182 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.102
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2870
 Biowin2 (Non-Linear Model) : 0.0176
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3910 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3301 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4466
 Biowin6 (MITI Non-Linear Model): 0.1713
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3134
 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): 1.76E+004 Pa (132 mm Hg)
 Log Koa (Koawin est ): 3.102
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-010 
 Octanol/air (Koa) model: 3.1E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-009 
 Mackay model : 1.36E-008 
 Octanol/air (Koa) model: 2.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0680 E-12 cm3/molecule-sec
 Half-Life = 157.294 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.9E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.158E-010 L/mol-sec
 Kb Half-Life at pH 8: 2.398E+007 years 
 Kb Half-Life at pH 7: 2.398E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.546 (BCF = 35.12)
 log Kow used: 2.92 (estimated)

 Volatilization from Water:
 Henry LC: 0.0161 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.123 hours
 Half-Life from Model Lake : 101.4 hours (4.224 days)

 Removal In Wastewater Treatment:
 Total removal: 86.47 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 2.54 percent
 Total to Air: 83.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.4 3.78e+003 1000 
 Water 38.6 900 1000 
 Soil 20.3 1.8e+003 1000 
 Sediment 0.737 8.1e+003 0 
 Persistence Time: 205 hr




 

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