2,3-Dichloropropene C3H4Cl2 structure – Flashcards
Flashcard maker : Paula Corcoran
Contents
| Molecular Formula | C3H4Cl2 |
| Average mass | 110.970 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 97.3±15.0 °C at 760 mmHg |
| Flash Point | 10.0±0.0 °C |
| Molar Refractivity | 25.2±0.3 cm3 |
| Polarizability | 10.0±0.5 10-24cm3 |
| Surface Tension | 24.8±3.0 dyne/cm |
| Molar Volume | 95.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 97.3±15.0 °C at 760 mmHg |
| Vapour Pressure: | 48.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.3±3.0 kJ/mol |
| Flash Point: | 10.0±0.0 °C |
| Index of Refraction: | 1.440 |
| Molar Refractivity: | 25.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.18 |
| ACD/LogD (pH 5.5): | 2.36 |
| ACD/BCF (pH 5.5): | 36.62 |
| ACD/KOC (pH 5.5): | 458.02 |
| ACD/LogD (pH 7.4): | 2.36 |
| ACD/BCF (pH 7.4): | 36.62 |
| ACD/KOC (pH 7.4): | 458.02 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.0±0.5 10-24cm3 |
| Surface Tension: | 24.8±3.0 dyne/cm |
| Molar Volume: | 95.7±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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 92.04 (Adapted Stein & Brown method) Melting Pt (deg C): -82.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 48.4 (Mean VP of Antoine & Grain methods) MP (exp database): 10 deg C BP (exp database): 94 deg C VP (exp database): 6.12E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 917.8 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2150 mg/L (25 deg C) Exper. Ref: MACKAY,D & SHIU,WY (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1096.6 mg/L Wat Sol (Exper. database match) = 2150.00 Exper. Ref: MACKAY,D & SHIU,WY (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-002 atm-m3/mole Group Method: Incomplete Exper Database: 4.16E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.700E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -0.769 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4719 Biowin2 (Non-Linear Model) : 0.0934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6076 (weeks-months) Biowin4 (Primary Survey Model) : 3.4864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4460 Biowin6 (MITI Non-Linear Model): 0.1870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6857 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): 8.16E+003 Pa (61.2 mm Hg) Log Koa (Koawin est ): 3.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E-010 Octanol/air (Koa) model: 3.79E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.33E-008 Mackay model : 2.94E-008 Octanol/air (Koa) model: 3.03E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.5584 E-12 cm3/molecule-sec Half-Life = 1.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.997 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.022522 E-17 cm3/molecule-sec Half-Life = 50.882 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.13E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 1.167 (BCF = 14.69) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 0.00416 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.223 hours Half-Life from Model Lake : 101.7 hours (4.236 days) Removal In Wastewater Treatment: Total removal: 62.81 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.59 percent Total to Air: 61.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 15.5 29.3 1000 Water 51.1 900 1000 Soil 33.1 1.8e+003 1000 Sediment 0.363 8.1e+003 0 Persistence Time: 160 hr
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