1,1,1,3-Tetrachloropropane C3H4Cl4 structure

essay B

Get Full Essay

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

Get Access

C3H4Cl4 structure
Molecular Formula C3H4Cl4
Average mass 181.876 Da
Density 1.5±0.1 g/cm3
Boiling Point 161.3±8.0 °C at 760 mmHg
Flash Point 51.4±15.8 °C
Molar Refractivity 35.3±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 34.8±3.0 dyne/cm
Molar Volume 123.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -35 °C SynQuest
      -35 °C TCI T2426
      -35 °C SynQuest 52154, 1100-5-33
      -35 °C LabNetwork LN00224041
    • Experimental Boiling Point:

      159 °C / 760 mmHg SynQuest 52154, 1100-5-33
      159 °C LabNetwork LN00224041
    • Experimental Gravity:

      20 g/mL SynQuest 1100-5-33
      1.47 g/mL SynQuest 1100-5-33
    • Experimental Refraction Index:

      1.48 SynQuest 52154, 1100-5-33
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -35 °C TCI
      -35 °C TCI T2426
  • Miscellaneous
    • Safety:

      Flammable/Harmful/Irritant SynQuest 1100-5-33
      Irritant/Flammable SynQuest 1100-5-33, 52154
      R18,R36/37/38 SynQuest 1100-5-33, 52154
      S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 1100-5-33, 52154
  • Gas Chromatography
    • Retention Index (Kovats):

      932 (estimated with error: 72) NIST Spectra mainlib_22212, replib_7520
    • Retention Index (Normal Alkane):

      921 (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: 60 C; End T: 240 C; End time: 10 min; CAS no: 1070786; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1070786; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 161.3±8.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 51.4±15.8 °C
Index of Refraction: 1.483
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.20
ACD/KOC (pH 5.5): 1141.90
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.20
ACD/KOC (pH 7.4): 1141.90
Polar Surface Area: 0 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 123.6±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) = 3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 152.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -26.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.89 (Mean VP of Antoine & Grain methods)
 BP (exp database): 157 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 64.17
 log Kow used: 3.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 171.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.00E-003 atm-m3/mole
 Group Method: 4.88E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.078E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.42 (KowWin est)
 Log Kaw used: -1.087 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.507
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0315
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8924 (months )
 Biowin4 (Primary Survey Model) : 3.0295 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3419
 Biowin6 (MITI Non-Linear Model): 0.0176
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4952
 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): 352 Pa (2.64 mm Hg)
 Log Koa (Koawin est ): 4.507
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.52E-009 
 Octanol/air (Koa) model: 7.89E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.08E-007 
 Mackay model : 6.82E-007 
 Octanol/air (Koa) model: 6.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4598 E-12 cm3/molecule-sec
 Half-Life = 23.265 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.95E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 178.2
 Log Koc: 2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.491E-008 L/mol-sec
 Kb Half-Life at pH 8: 1.473E+006 years 
 Kb Half-Life at pH 7: 1.473E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.937 (BCF = 86.44)
 log Kow used: 3.42 (estimated)

 Volatilization from Water:
 Henry LC: 0.000488 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.994 hours
 Half-Life from Model Lake : 145.7 hours (6.073 days)

 Removal In Wastewater Treatment:
 Total removal: 26.35 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 10.23 percent
 Total to Air: 15.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.39 558 1000 
 Water 9.38 1.44e+003 1000 
 Soil 85.6 2.88e+003 1000 
 Sediment 0.66 1.3e+004 0 
 Persistence Time: 1.19e+003 hr


Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member