Try beta.chemspider
5-(3-Nitrobenzyl)-1,3-thiazol-2-amine
c1cc(cc(c1)[N+](=O)[O-])Cc2cnc(s2)N
InChI=1S/C10H9N3O2S/c11-10-12-6-9(16-10)5-7-2-1-3-8(4-7)13(14)15/h1-4,6H,5H2,(H2,11,12)
BRNYFWHUSAMSFB-UHFFFAOYSA-N
CSID:602897, http://www.chemspider.com/Chemical-Structure.602897.html (accessed 03:24, Aug 7, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.67 (Adapted Stein & Brown method) Melting Pt (deg C): 161.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-007 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 38.84 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 380.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.136E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -10.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1514 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2999 (weeks-months) Biowin4 (Primary Survey Model) : 3.2230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3477 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2547 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): 0.00176 Pa (1.32E-005 mm Hg) Log Koa (Koawin est ): 13.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0017 Octanol/air (Koa) model: 10 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.058 Mackay model : 0.12 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0567 E-12 cm3/molecule-sec Half-Life = 1.516 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1911 Log Koc: 3.281 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 = 1.532 (BCF = 34.05) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 4.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+009 hours (7.861E+007 days) Half-Life from Model Lake : 2.058E+010 hours (8.575E+008 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 3.97e-006 36.4 1000 Water 13.3 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.242 8.1e+003 0 Persistence Time: 1.76e+003 hr
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