Bithionol C12H6Cl4O2S structure – Flashcards
Flashcard maker : Elizabeth Bates
Contents
Molecular Formula | C12H6Cl4O2S |
Average mass | 356.052 Da |
Density | 1.8±0.1 g/cm3 |
Boiling Point | 444.7±45.0 °C at 760 mmHg |
Flash Point | 222.8±28.7 °C |
Molar Refractivity | 81.8±0.4 cm3 |
Polarizability | 32.4±0.5 10-24cm3 |
Surface Tension | 81.3±5.0 dyne/cm |
Molar Volume | 202.7±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.8±0.1 g/cm3 |
Boiling Point: | 444.7±45.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
Enthalpy of Vaporization: | 73.0±3.0 kJ/mol |
Flash Point: | 222.8±28.7 °C |
Index of Refraction: | 1.741 |
Molar Refractivity: | 81.8±0.4 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 5.51 |
ACD/LogD (pH 5.5): | 5.98 |
ACD/BCF (pH 5.5): | 19853.14 |
ACD/KOC (pH 5.5): | 39574.50 |
ACD/LogD (pH 7.4): | 4.37 |
ACD/BCF (pH 7.4): | 489.10 |
ACD/KOC (pH 7.4): | 974.95 |
Polar Surface Area: | 66 Å2 |
Polarizability: | 32.4±0.5 10-24cm3 |
Surface Tension: | 81.3±5.0 dyne/cm |
Molar Volume: | 202.7±5.0 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.36 (Adapted Stein & Brown method) Melting Pt (deg C): 188.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-010 (Modified Grain method) MP (exp database): 188 deg C VP (exp database): 1.10E-09 mm Hg at 37 deg C Subcooled liquid VP: 1.84E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.195 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3494 mg/L Wat Sol (Exper. database match) = 4.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.721E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -11.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0800 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6987 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7521 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1611 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9933 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): 2.45E-006 Pa (1.84E-008 mm Hg) Log Koa (Koawin est ): 17.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 4.79E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8451 E-12 cm3/molecule-sec Half-Life = 1.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.511 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.213E+005 Log Koc: 5.345 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 = 3.449 (BCF = 2813) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+010 hours (4.513E+008 days) Half-Life from Model Lake : 1.182E+011 hours (4.923E+009 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 6.68e-006 29 1000 Water 1.31 4.32e+003 1000 Soil 62.1 8.64e+003 1000 Sediment 36.5 3.89e+004 0 Persistence Time: 1.27e+004 hr
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