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