(1E,3E)-1,4-Dichloro-1,3-butadiene C4H4Cl2 structure

Flashcard maker : Sienna Rogers

Molecular Formula C4H4Cl2
Average mass 122.981 Da
Density 1.2±0.1 g/cm3
Boiling Point 133.5±13.0 °C at 760 mmHg
Flash Point 43.1±13.8 °C
Molar Refractivity 30.4±0.3 cm3
Polarizability 12.0±0.5 10-24cm3
Surface Tension 29.0±3.0 dyne/cm
Molar Volume 104.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      787 (estimated with error: 72) NIST Spectra mainlib_63561
    • Retention Index (Normal Alkane):

      827 (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: 2984421; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 133.5±13.0 °C at 760 mmHg
Vapour Pressure: 10.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 43.1±13.8 °C
Index of Refraction: 1.493
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.63
ACD/KOC (pH 5.5): 484.70
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.63
ACD/KOC (pH 7.4): 484.70
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 104.6±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) = 2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 110.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -68.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 27.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 440.3
 log Kow used: 2.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 509.64 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 : 4.03E-002 atm-m3/mole
 Group Method: 8.48E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.014E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.75 (KowWin est)
 Log Kaw used: 0.217 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.533
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4662
 Biowin2 (Non-Linear Model) : 0.0799
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5810 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4691 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3732
 Biowin6 (MITI Non-Linear Model): 0.1008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5127
 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): 3.47E+003 Pa (26 mm Hg)
 Log Koa (Koawin est ): 2.533
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.65E-010 
 Octanol/air (Koa) model: 8.38E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.13E-008 
 Mackay model : 6.92E-008 
 Octanol/air (Koa) model: 6.7E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.2622 E-12 cm3/molecule-sec
 Half-Life = 1.708 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.496 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.016564 E-17 cm3/molecule-sec
 Half-Life = 69.187 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 5.02E-008 (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 = 1.416 (BCF = 26.06)
 log Kow used: 2.75 (estimated)

 Volatilization from Water:
 Henry LC: 0.00848 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.208 hours
 Half-Life from Model Lake : 106.2 hours (4.424 days)

 Removal In Wastewater Treatment:
 Total removal: 77.22 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 2.11 percent
 Total to Air: 75.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 18.6 40 1000 
 Water 48.5 900 1000 
 Soil 32.2 1.8e+003 1000 
 Sediment 0.646 8.1e+003 0 
 Persistence Time: 165 hr




 

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