Dichloroacetic acid C2H2Cl2O2 structure – Flashcards
Flashcard maker : Maxim Beck
Contents
| Molecular Formula | C2H2Cl2O2 |
| Average mass | 128.942 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 194.0±0.0 °C at 760 mmHg |
| Flash Point | 75.6±21.8 °C |
| Molar Refractivity | 22.5±0.3 cm3 |
| Polarizability | 8.9±0.5 10-24cm3 |
| Surface Tension | 47.1±3.0 dyne/cm |
| Molar Volume | 79.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 194.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.4±6.0 kJ/mol |
| Flash Point: | 75.6±21.8 °C |
| Index of Refraction: | 1.480 |
| Molar Refractivity: | 22.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.54 |
| ACD/LogD (pH 5.5): | -2.71 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.86 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 8.9±0.5 10-24cm3 |
| Surface Tension: | 47.1±3.0 dyne/cm |
| Molar Volume: | 79.3±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) = 0.52 Log Kow (Exper. database match) = 0.92 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.10 (Adapted Stein & Brown method) Melting Pt (deg C): 24.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00667 (Modified Grain method) MP (exp database): 198 dec deg C BP (exp database): 194 deg C VP (exp database): 1.79E-01 mm Hg at 25 deg C Subcooled liquid VP: 9.2 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.776e+004 log Kow used: 0.92 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7383e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.80E-008 atm-m3/mole Group Method: Incomplete Exper Database: 3.52E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.997E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (exp database) Log Kaw used: -4.842 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5361 Biowin2 (Non-Linear Model) : 0.1318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9325 (weeks ) Biowin4 (Primary Survey Model) : 3.8461 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4612 Biowin6 (MITI Non-Linear Model): 0.1915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8277 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): 1.23E+003 Pa (9.2 mm Hg) Log Koa (Koawin est ): 5.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E-009 Octanol/air (Koa) model: 1.42E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.83E-008 Mackay model : 1.96E-007 Octanol/air (Koa) model: 1.14E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7301 E-12 cm3/molecule-sec Half-Life = 14.650 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.42E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.895 Log Koc: 0.278 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: 0.92 (expkow database) Volatilization from Water: Henry LC: 3.52E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1890 hours (78.74 days) Half-Life from Model Lake : 2.071E+004 hours (863 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.95 352 1000 Water 39 360 1000 Soil 57 720 1000 Sediment 0.0769 3.24e+003 0 Persistence Time: 463 hr
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