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4-Methoxybenzenethiolate
[S-]c1ccc(OC)cc1
InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3/p-1
NIFAOMSJMGEFTQ-UHFFFAOYSA-M
CSID:5307767, http://www.chemspider.com/Chemical-Structure.5307767.html (accessed 13:10, Apr 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.00 (Adapted Stein & Brown method) Melting Pt (deg C): 3.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0867 (Mean VP of Antoine & Grain methods) BP (exp database): 228 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 362.7 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-005 atm-m3/mole Group Method: 2.74E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.410E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -2.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8127 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8312 (weeks ) Biowin4 (Primary Survey Model) : 3.7226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5236 Biowin6 (MITI Non-Linear Model): 0.5747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5528 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): 10.9 Pa (0.0816 mm Hg) Log Koa (Koawin est ): 5.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-007 Octanol/air (Koa) model: 1.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.96E-006 Mackay model : 2.21E-005 Octanol/air (Koa) model: 9.14E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4313 E-12 cm3/molecule-sec Half-Life = 0.860 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.8 Log Koc: 2.280 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 = 1.430 (BCF = 26.92) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 0.000274 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.738 hours Half-Life from Model Lake : 140.1 hours (5.836 days) Removal In Wastewater Treatment: Total removal: 14.95 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.75 percent Total to Air: 11.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.03 20.6 1000 Water 21.9 360 1000 Soil 74.8 720 1000 Sediment 0.241 3.24e+003 0 Persistence Time: 373 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.00 (Adapted Stein & Brown method) Melting Pt (deg C): 3.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0867 (Mean VP of Antoine & Grain methods) BP (exp database): 228 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 362.7 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-005 atm-m3/mole Group Method: 2.74E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.410E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -2.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8127 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8312 (weeks ) Biowin4 (Primary Survey Model) : 3.7226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5236 Biowin6 (MITI Non-Linear Model): 0.5747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5528 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): 10.9 Pa (0.0816 mm Hg) Log Koa (Koawin est ): 5.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-007 Octanol/air (Koa) model: 1.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.96E-006 Mackay model : 2.21E-005 Octanol/air (Koa) model: 9.14E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4313 E-12 cm3/molecule-sec Half-Life = 0.860 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.8 Log Koc: 2.280 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 = 1.430 (BCF = 26.92) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 0.000274 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.738 hours Half-Life from Model Lake : 140.1 hours (5.836 days) Removal In Wastewater Treatment: Total removal: 14.95 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.75 percent Total to Air: 11.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.03 20.6 1000 Water 21.9 360 1000 Soil 74.8 720 1000 Sediment 0.241 3.24e+003 0 Persistence Time: 373 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.00 (Adapted Stein & Brown method) Melting Pt (deg C): 3.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0867 (Mean VP of Antoine & Grain methods) BP (exp database): 228 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 362.7 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-005 atm-m3/mole Group Method: 2.74E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.410E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -2.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8127 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8312 (weeks ) Biowin4 (Primary Survey Model) : 3.7226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5236 Biowin6 (MITI Non-Linear Model): 0.5747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5528 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): 10.9 Pa (0.0816 mm Hg) Log Koa (Koawin est ): 5.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-007 Octanol/air (Koa) model: 1.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.96E-006 Mackay model : 2.21E-005 Octanol/air (Koa) model: 9.14E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4313 E-12 cm3/molecule-sec Half-Life = 0.860 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.8 Log Koc: 2.280 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 = 1.430 (BCF = 26.92) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 0.000274 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.738 hours Half-Life from Model Lake : 140.1 hours (5.836 days) Removal In Wastewater Treatment: Total removal: 14.95 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.75 percent Total to Air: 11.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.03 20.6 1000 Water 21.9 360 1000 Soil 74.8 720 1000 Sediment 0.241 3.24e+003 0 Persistence Time: 373 hr
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