(Z)-1,2-Dichloroethene C2H2Cl2 structure – Flashcards
Flashcard maker : Donna Chou
Contents
| Molecular Formula | C2H2Cl2 |
| Average mass | 96.943 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 47.7±0.0 °C at 760 mmHg |
| Flash Point | 6.1±0.0 °C |
| Molar Refractivity | 21.1±0.3 cm3 |
| Polarizability | 8.4±0.5 10-24cm3 |
| Surface Tension | 25.9±3.0 dyne/cm |
| Molar Volume | 77.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 47.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 333.1±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 27.9±3.0 kJ/mol |
| Flash Point: | 6.1±0.0 °C |
| Index of Refraction: | 1.453 |
| Molar Refractivity: | 21.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.75 |
| ACD/LogD (pH 5.5): | 1.92 |
| ACD/BCF (pH 5.5): | 16.98 |
| ACD/KOC (pH 5.5): | 264.20 |
| ACD/LogD (pH 7.4): | 1.92 |
| ACD/BCF (pH 7.4): | 16.98 |
| ACD/KOC (pH 7.4): | 264.20 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 8.4±0.5 10-24cm3 |
| Surface Tension: | 25.9±3.0 dyne/cm |
| Molar Volume: | 77.9±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) = 1.98 Log Kow (Exper. database match) = 1.86 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 2.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 53.95 (Adapted Stein & Brown method) Melting Pt (deg C): -94.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 254 (Mean VP of Antoine & Grain methods) MP (exp database): -57 deg C BP (exp database): 55 deg C VP (exp database): 2.01E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1958 log Kow used: 2.09 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6410 mg/L (25 deg C) Exper. Ref: HORVATH,AL ET AL. (1999) Water Sol (Exper. database match) = 4520 mg/L (25 deg C) Exper. Ref: HORVATH,AL ET AL. (1999) Water Sol (Exper. database match) = 3500 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2153.5 mg/L Wat Sol (Exper. database match) = 6410.00 Exper. Ref: HORVATH,AL ET AL. (1999) Wat Sol (Exper. database match) = 4520.00 Exper. Ref: HORVATH,AL ET AL. (1999) Wat Sol (Exper. database match) = 3500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-002 atm-m3/mole Group Method: 1.94E-002 atm-m3/mole Exper Database: 4.08E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.655E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (exp database) Log Kaw used: -0.778 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.868 Log Koa (experimental database): 2.560 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4786 Biowin2 (Non-Linear Model) : 0.1117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6386 (weeks-months) Biowin4 (Primary Survey Model) : 3.5067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4383 Biowin6 (MITI Non-Linear Model): 0.1833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6597 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): 2.68E+004 Pa (201 mm Hg) Log Koa (Exp database): 2.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-010 Octanol/air (Koa) model: 8.91E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-009 Mackay model : 8.96E-009 Octanol/air (Koa) model: 7.13E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4872 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 2.8224 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.300 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.790 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.001789 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec [Trans-] Half-Life = 640.478 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 320.239 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 6.5E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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 = 0.909 (BCF = 8.115) log Kow used: 2.09 (expkow database) Volatilization from Water: Henry LC: 0.00408 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.146 hours Half-Life from Model Lake : 95.06 hours (3.961 days) Removal In Wastewater Treatment: Total removal: 62.25 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.19 percent Total to Air: 61.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 30.7 98.7 1000 Water 50.9 900 1000 Soil 18.2 1.8e+003 1000 Sediment 0.219 8.1e+003 0 Persistence Time: 162 hr
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