1,1-DICHLOROPROPENE C3H4Cl2 structure – Flashcards
Flashcard maker : Ethan Carter
| Molecular Formula | C3H4Cl2 |
| Average mass | 110.970 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 78.1±13.0 °C at 760 mmHg |
| Flash Point | 0.6±0.0 °C |
| Molar Refractivity | 25.5±0.3 cm3 |
| Polarizability | 10.1±0.5 10-24cm3 |
| Surface Tension | 25.5±3.0 dyne/cm |
| Molar Volume | 94.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 78.1±13.0 °C at 760 mmHg |
| Vapour Pressure: | 103.7±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.6±3.0 kJ/mol |
| Flash Point: | 0.6±0.0 °C |
| Index of Refraction: | 1.455 |
| Molar Refractivity: | 25.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.30 |
| ACD/LogD (pH 5.5): | 2.43 |
| ACD/BCF (pH 5.5): | 41.60 |
| ACD/KOC (pH 5.5): | 501.87 |
| ACD/LogD (pH 7.4): | 2.43 |
| ACD/BCF (pH 7.4): | 41.60 |
| ACD/KOC (pH 7.4): | 501.87 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.1±0.5 10-24cm3 |
| Surface Tension: | 25.5±3.0 dyne/cm |
| Molar Volume: | 94.2±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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 72.39 (Adapted Stein & Brown method) Melting Pt (deg C): -90.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 111 (Mean VP of Antoine & Grain methods) BP (exp database): 76.5 deg C VP (exp database): 9.08E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 748.8 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1176.4 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 : 5.00E-002 atm-m3/mole Group Method: 5.23E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.164E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: 0.311 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.219 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) : 0.3908 Biowin6 (MITI Non-Linear Model): 0.1292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6537 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): 1.21E+004 Pa (90.8 mm Hg) Log Koa (Koawin est ): 2.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48E-010 Octanol/air (Koa) model: 4.06E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.95E-009 Mackay model : 1.98E-008 Octanol/air (Koa) model: 3.25E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9683 E-12 cm3/molecule-sec Half-Life = 2.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.344 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.023261 E-17 cm3/molecule-sec Half-Life = 49.268 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.44E-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 = 1.247 (BCF = 17.65) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 0.0523 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.087 hours Half-Life from Model Lake : 100.2 hours (4.174 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.32 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.13 percent Total to Air: 94.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 32.1 61.3 1000 Water 62.4 900 1000 Soil 5.02 1.8e+003 1000 Sediment 0.54 8.1e+003 0 Persistence Time: 126 hr
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