2,2-DICHLOROETHANOL C2H4Cl2O structure – Flashcards
Flashcard maker : Tyree Bender
Contents
Molecular Formula | C2H4Cl2O |
Average mass | 114.959 Da |
Density | 1.4±0.1 g/cm3 |
Boiling Point | 146.0±0.0 °C at 760 mmHg |
Flash Point | 78.3±0.0 °C |
Molar Refractivity | 22.5±0.3 cm3 |
Polarizability | 8.9±0.5 10-24cm3 |
Surface Tension | 37.0±3.0 dyne/cm |
Molar Volume | 82.2±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: | 1.4±0.1 g/cm3 |
Boiling Point: | 146.0±0.0 °C at 760 mmHg |
Vapour Pressure: | 1.9±0.5 mmHg at 25°C |
Enthalpy of Vaporization: | 44.6±6.0 kJ/mol |
Flash Point: | 78.3±0.0 °C |
Index of Refraction: | 1.460 |
Molar Refractivity: | 22.5±0.3 cm3 |
#H bond acceptors: | 1 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 1 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 0.38 |
ACD/LogD (pH 5.5): | 0.56 |
ACD/BCF (pH 5.5): | 1.58 |
ACD/KOC (pH 5.5): | 48.18 |
ACD/LogD (pH 7.4): | 0.56 |
ACD/BCF (pH 7.4): | 1.58 |
ACD/KOC (pH 7.4): | 48.18 |
Polar Surface Area: | 20 Å2 |
Polarizability: | 8.9±0.5 10-24cm3 |
Surface Tension: | 37.0±3.0 dyne/cm |
Molar Volume: | 82.2±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) = 0.29 Log Kow (Exper. database match) = 0.37 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.72 (Adapted Stein & Brown method) Melting Pt (deg C): -40.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69 (Mean VP of Antoine & Grain methods) BP (exp database): 146 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.636e+005 log Kow used: 0.37 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8666e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-007 atm-m3/mole Group Method: 5.48E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.563E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (exp database) Log Kaw used: -4.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6288 Biowin2 (Non-Linear Model) : 0.2294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7587 (weeks ) Biowin4 (Primary Survey Model) : 3.6101 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5322 Biowin6 (MITI Non-Linear Model): 0.3236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7997 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 203 Pa (1.52 mm Hg) Log Koa (Koawin est ): 5.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-008 Octanol/air (Koa) model: 3.17E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.35E-007 Mackay model : 1.18E-006 Octanol/air (Koa) model: 2.54E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6614 E-12 cm3/molecule-sec Half-Life = 6.438 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 77.255 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.59E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.048 Log Koc: 0.311 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 = 0.500 (BCF = 3.162) log Kow used: 0.37 (expkow database) Volatilization from Water: Henry LC: 5.48E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.146E+004 hours (477.3 days) Half-Life from Model Lake : 1.251E+005 hours (5211 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.09 155 1000 Water 39 360 1000 Soil 59.8 720 1000 Sediment 0.073 3.24e+003 0 Persistence Time: 533 hr
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