1,3-dichloropropene C3H4Cl2 structure – Flashcards
Flashcard maker : Millie Miller
Contents
| Molecular Formula | C3H4Cl2 |
| Average mass | 110.970 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 108.4±15.0 °C at 760 mmHg |
| Flash Point | 27.8±0.0 °C |
| Molar Refractivity | 25.7±0.3 cm3 |
| Polarizability | 10.2±0.5 10-24cm3 |
| Surface Tension | 27.2±3.0 dyne/cm |
| Molar Volume | 94.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 108.4±15.0 °C at 760 mmHg |
| Vapour Pressure: | 30.4±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.3±3.0 kJ/mol |
| Flash Point: | 27.8±0.0 °C |
| Index of Refraction: | 1.457 |
| Molar Refractivity: | 25.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.01 |
| ACD/LogD (pH 5.5): | 2.09 |
| ACD/BCF (pH 5.5): | 22.71 |
| ACD/KOC (pH 5.5): | 325.40 |
| ACD/LogD (pH 7.4): | 2.09 |
| ACD/BCF (pH 7.4): | 22.71 |
| ACD/KOC (pH 7.4): | 325.40 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.2±0.5 10-24cm3 |
| Surface Tension: | 27.2±3.0 dyne/cm |
| Molar Volume: | 94.4±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) = 2.29 Log Kow (Exper. database match) = 2.06 Exper. Ref: Tomlin,C (1997) Log Kow (Exper. database match) = 2.03 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 107.80 (Adapted Stein & Brown method) Melting Pt (deg C): -72.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 22.3 (Mean VP of Antoine & Grain methods) MP (exp database): -50 deg C BP (exp database): 112 deg C VP (exp database): 3.40E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1994 log Kow used: 2.03 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2800 mg/L (20 deg C) Exper. Ref: DILLING,WL (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1426.6 mg/L Wat Sol (Exper. database match) = 2800.00 Exper. Ref: DILLING,WL (1977) 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: 3.22E-003 atm-m3/mole Exper Database: 3.55E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.633E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (exp database) Log Kaw used: -1.448 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.478 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): 4.53E+003 Pa (34 mm Hg) Log Koa (Koawin est ): 3.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E-010 Octanol/air (Koa) model: 7.38E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.39E-008 Mackay model : 5.29E-008 Octanol/air (Koa) model: 5.9E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3564 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 10.5693 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.143 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.012 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.011261 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.022523 E-17 cm3/molecule-sec [Trans-] Half-Life = 101.765 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 50.882 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 3.84E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 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 = 0.863 (BCF = 7.296) log Kow used: 2.03 (expkow database) Volatilization from Water: Henry LC: 0.00355 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.249 hours Half-Life from Model Lake : 102 hours (4.248 days) Removal In Wastewater Treatment: Total removal: 59.06 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.20 percent Total to Air: 57.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.1 17.6 1000 Water 63.5 900 1000 Soil 23.2 1.8e+003 1000 Sediment 0.254 8.1e+003 0 Persistence Time: 130 hr
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