Try beta.chemspider
5-Isopropyl-1,3-thiazol-2-amine
CC(C)c1cnc(s1)N
InChI=1S/C6H10N2S/c1-4(2)5-3-8-6(7)9-5/h3-4H,1-2H3,(H2,7,8)
MENMPXBUKLPJKR-UHFFFAOYSA-N
CSID:8662358, http://www.chemspider.com/Chemical-Structure.8662358.html (accessed 14:52, Jul 6, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.16 (Adapted Stein & Brown method) Melting Pt (deg C): 59.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0141 (Modified Grain method) Subcooled liquid VP: 0.0292 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): 922.1 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.861E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -6.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5008 Biowin2 (Non-Linear Model) : 0.4156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6751 (weeks-months) Biowin4 (Primary Survey Model) : 3.4656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1306 Biowin6 (MITI Non-Linear Model): 0.0843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2223 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): 3.89 Pa (0.0292 mm Hg) Log Koa (Koawin est ): 9.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E-007 Octanol/air (Koa) model: 0.000436 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.78E-005 Mackay model : 6.16E-005 Octanol/air (Koa) model: 0.0337 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7162 E-12 cm3/molecule-sec Half-Life = 1.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.47E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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 = 1.057 (BCF = 11.41) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 2.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.655E+005 hours (1.106E+004 days) Half-Life from Model Lake : 2.896E+006 hours (1.207E+005 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0226 33.3 1000 Water 18.7 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.54e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.16 (Adapted Stein & Brown method) Melting Pt (deg C): 59.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0141 (Modified Grain method) Subcooled liquid VP: 0.0292 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): 922.1 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.861E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -6.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5008 Biowin2 (Non-Linear Model) : 0.4156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6751 (weeks-months) Biowin4 (Primary Survey Model) : 3.4656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1306 Biowin6 (MITI Non-Linear Model): 0.0843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2223 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): 3.89 Pa (0.0292 mm Hg) Log Koa (Koawin est ): 9.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E-007 Octanol/air (Koa) model: 0.000436 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.78E-005 Mackay model : 6.16E-005 Octanol/air (Koa) model: 0.0337 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7162 E-12 cm3/molecule-sec Half-Life = 1.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.47E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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 = 1.057 (BCF = 11.41) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 2.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.655E+005 hours (1.106E+004 days) Half-Life from Model Lake : 2.896E+006 hours (1.207E+005 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0226 33.3 1000 Water 18.7 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.54e+003 hr
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