Try beta.chemspider
2-(Dimethylamino)-1,3-benzothiazol-6-ol
CN(C)c1nc2ccc(cc2s1)O
InChI=1S/C9H10N2OS/c1-11(2)9-10-7-4-3-6(12)5-8(7)13-9/h3-5,12H,1-2H3
PTSXJPLARKXKFV-UHFFFAOYSA-N
CSID:63520, http://www.chemspider.com/Chemical-Structure.63520.html (accessed 15:01, Apr 25, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.64 (Adapted Stein & Brown method) Melting Pt (deg C): 123.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-006 (Modified Grain method) Subcooled liquid VP: 7.3E-005 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): 1037 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.866E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -10.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5656 Biowin2 (Non-Linear Model) : 0.2565 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5715 (weeks-months) Biowin4 (Primary Survey Model) : 3.3192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1391 Biowin6 (MITI Non-Linear Model): 0.0459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6035 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): 0.00973 Pa (7.3E-005 mm Hg) Log Koa (Koawin est ): 13.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000308 Octanol/air (Koa) model: 4.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.011 Mackay model : 0.0241 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.6696 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4498 Log Koc: 3.653 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 = 1.315 (BCF = 20.64) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 6.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.318E+009 hours (5.493E+007 days) Half-Life from Model Lake : 1.438E+010 hours (5.992E+008 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 5.06e-006 1.27 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.69e+003 hr
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