trans-1,4-Dichlorobutene C4H6Cl2 structure

Flashcard maker : Henry Lowe

Molecular FormulaC4H6Cl2
Average mass124.996 Da
Density1.1±0.1 g/cm3
Boiling Point155.5±0.0 °C at 760 mmHg
Flash Point54.4±0.0 °C
Molar Refractivity30.3±0.3 cm3
Polarizability12.0±0.5 10-24cm3
Surface Tension28.1±3.0 dyne/cm
Molar Volume110.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      2 °C Jean-Claude Bradley Open Melting Point Dataset 13586, 13587, 25308, 25309
      3.5 °C Jean-Claude Bradley Open Melting Point Dataset 25308, 25309
      -48 °C Jean-Claude Bradley Open Melting Point Dataset 13586, 13587, 25823, 6660
      1-3 °C (Literature) LabNetwork LN00235898
    • Experimental Boiling Point:

      74-76 °C / 40 mm Hg (171.3662-173.8746 °C / 760 mmHg)
      (Literature) LabNetwork LN00235898
    • Experimental Flash Point:

      129 °C LabNetwork LN00235898
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-32199]
    • Safety:

      20/21/22 Novochemy
      [NC-32199]
      20/21/36/37/39 Novochemy
      [NC-32199]
      GHS07; GHS09 Novochemy
      [NC-32199]
      H332; H403 Novochemy
      [NC-32199]
      P332+P313; P305+P351+P338 Novochemy
      [NC-32199]
      Warning Novochemy
      [NC-32199]
      Xn Novochemy
      [NC-32199]
  • Gas Chromatography
    • Retention Index (Kovats):

      877 (estimated with error: 72) NIST Spectra mainlib_72921, mainlib_20602, replib_2405, replib_114603, replib_229214, replib_237925
    • Retention Index (Normal Alkane):

      898.4 (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: 110576; 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
      895.3 (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: 110576; 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
      1481.7 (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: 110576; 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
    • Retention Index (Linear):

      930 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 110576; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) 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: 155.5±0.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.459
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.82
ACD/KOC (pH 5.5): 316.17
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.82
ACD/KOC (pH 7.4): 316.17
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 110.9±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) = 2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): -52.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.57 (Mean VP of Antoine & Grain methods)
 MP (exp database): -48 deg C
 BP (exp database): 152.5 deg C
 VP (exp database): 4.09E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 580.2
 log Kow used: 2.60 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 850 mg/L (25 deg C)
 Exper. Ref: ALBANESE,V ET AL. (1987)
 Water Sol (Exper. database match) = 580 mg/L (25 deg C)
 Exper. Ref: ALBANESE,V ET AL. (1987)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 929.99 mg/L
 Wat Sol (Exper. database match) = 850.00
 Exper. Ref: ALBANESE,V ET AL. (1987)
 Wat Sol (Exper. database match) = 580.00
 Exper. Ref: ALBANESE,V ET AL. (1987)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.88E-002 atm-m3/mole
 Group Method: 5.35E-004 atm-m3/mole
 Exper Database: 6.64E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.012E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.60 (KowWin est)
 Log Kaw used: -0.459 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.059
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4653
 Biowin2 (Non-Linear Model) : 0.0779
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5766 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4662 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4537
 Biowin6 (MITI Non-Linear Model): 0.1907
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7117
 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): 545 Pa (4.09 mm Hg)
 Log Koa (Koawin est ): 3.059
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.5E-009 
 Octanol/air (Koa) model: 2.81E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.99E-007 
 Mackay model : 4.4E-007 
 Octanol/air (Koa) model: 2.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.2865 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 37.6762 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.070875 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.141750 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 16.169 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 8.085 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.19E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 1.301 (BCF = 20)
 log Kow used: 2.60 (estimated)

 Volatilization from Water:
 Henry LC: 0.000664 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.127 hours
 Half-Life from Model Lake : 116.9 hours (4.873 days)

 Removal In Wastewater Treatment:
 Total removal: 24.74 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.83 percent
 Total to Air: 21.83 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.7 7.56 1000 
 Water 23.9 900 1000 
 Soil 74.2 1.8e+003 1000 
 Sediment 0.236 8.1e+003 0 
 Persistence Time: 410 hr




 

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