1,1-Dichloropropane C3H6Cl2 structure

Flashcard maker : Keisha White

Molecular Formula C3H6Cl2
Average mass 112.986 Da
Density 1.1±0.1 g/cm3
Boiling Point 85.2±8.0 °C at 760 mmHg
Flash Point 7.2±0.0 °C
Molar Refractivity 25.6±0.3 cm3
Polarizability 10.1±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 101.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      665 (estimated with error: 72) NIST Spectra mainlib_61220, replib_34350
    • Retention Index (Normal Alkane):

      665.1 (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: 78999; 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
      668 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 78999; 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: 78999; 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
      686 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 78999; 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
      1084.2 (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: 78999; 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: 1.1±0.1 g/cm3
Boiling Point: 85.2±8.0 °C at 760 mmHg
Vapour Pressure: 78.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: 7.2±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.65
ACD/KOC (pH 5.5): 282.61
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.65
ACD/KOC (pH 7.4): 282.61
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 101.2±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) = 2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 87.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): -83.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 62.1 (Mean VP of Antoine & Grain methods)
 MP (exp database):  8 at 25 deg C : 2.442E-011 L/mol-sec
 Kb Half-Life at pH 8: 8.993E+008 years 
 Kb Half-Life at pH 7: 8.993E+009 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.032 (BCF = 10.76)
 log Kow used: 2.25 (estimated)

 Volatilization from Water:
 Henry LC: 0.00298 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.294 hours
 Half-Life from Model Lake : 103.2 hours (4.302 days)

 Removal In Wastewater Treatment:
 Total removal: 55.06 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.49 percent
 Total to Air: 53.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 33.1 303 1000 
 Water 41 900 1000 
 Soil 25.6 1.8e+003 1000 
 Sediment 0.222 8.1e+003 0 
 Persistence Time: 204 hr




 

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