Bisphenol S C12H10O4S structure – Flashcards
Flashcard maker : Trina Garrison
Contents
| Molecular Formula | C12H10O4S |
| Average mass | 250.270 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 505.3±35.0 °C at 760 mmHg |
| Flash Point | 259.4±25.9 °C |
| Molar Refractivity | 63.3±0.4 cm3 |
| Polarizability | 25.1±0.5 10-24cm3 |
| Surface Tension | 60.7±3.0 dyne/cm |
| Molar Volume | 174.7±3.0 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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 505.3±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 80.4±3.0 kJ/mol |
| Flash Point: | 259.4±25.9 °C |
| Index of Refraction: | 1.645 |
| Molar Refractivity: | 63.3±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.83 |
| ACD/LogD (pH 5.5): | 1.80 |
| ACD/BCF (pH 5.5): | 13.85 |
| ACD/KOC (pH 5.5): | 228.21 |
| ACD/LogD (pH 7.4): | 1.72 |
| ACD/BCF (pH 7.4): | 11.27 |
| ACD/KOC (pH 7.4): | 185.77 |
| Polar Surface Area: | 83 Å2 |
| Polarizability: | 25.1±0.5 10-24cm3 |
| Surface Tension: | 60.7±3.0 dyne/cm |
| Molar Volume: | 174.7±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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.52 (Adapted Stein & Brown method) Melting Pt (deg C): 176.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-010 (Modified Grain method) MP (exp database): 240.5 deg C Subcooled liquid VP: 1.01E-007 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): 3518 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.418E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -12.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8600 Biowin2 (Non-Linear Model) : 0.7811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7589 (weeks ) Biowin4 (Primary Survey Model) : 3.5660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1618 Biowin6 (MITI Non-Linear Model): 0.0594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2341 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): 1.35E-005 Pa (1.01E-007 mm Hg) Log Koa (Koawin est ): 14.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.223 Octanol/air (Koa) model: 99.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.889 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5305 E-12 cm3/molecule-sec Half-Life = 0.736 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.833 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7615 Log Koc: 3.882 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 = 0.568 (BCF = 3.697) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 2.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.43E+011 hours (1.429E+010 days) Half-Life from Model Lake : 3.742E+012 hours (1.559E+011 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 3.39e-006 17.7 1000 Water 27.1 360 1000 Soil 72.8 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 669 hr
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