Try beta.chemspider
{2-[(4-Methylphenyl)amino]-1,3-thiazol-4-yl}methyl 4-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
Cc1ccc(cc1)Nc2nc(cs2)COC(=O)c3ccc(c(c3)[N+](=O)[O-])Sc4nncn4C
InChI=1S/C21H18N6O4S2/c1-13-3-6-15(7-4-13)23-20-24-16(11-32-20)10-31-19(28)14-5-8-18(17(9-14)27(29)30)33-21-25-22-12-26(21)2/h3-9,11-12H,10H2,1-2H3,(H,23,24)
XGGRFWZFGURRBJ-UHFFFAOYSA-N
CSID:17412753, http://www.chemspider.com/Chemical-Structure.17412753.html (accessed 05:50, May 10, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.89 (Adapted Stein & Brown method) Melting Pt (deg C): 275.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-014 (Modified Grain method) Subcooled liquid VP: 8.97E-012 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): 0.01875 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.249E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -17.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2079 Biowin2 (Non-Linear Model) : 0.0265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8937 (months ) Biowin4 (Primary Survey Model) : 3.0952 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6648 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8015 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): 1.2E-009 Pa (8.97E-012 mm Hg) Log Koa (Koawin est ): 22.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E+003 Octanol/air (Koa) model: 1.1E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.2736 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.249E+006 Log Koc: 6.352 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.988E+000 L/mol-sec Kb Half-Life at pH 8: 1.608 days Kb Half-Life at pH 7: 16.084 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.180 (BCF = 1515) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 5.96E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.158E+016 hours (8.991E+014 days) Half-Life from Model Lake : 2.354E+017 hours (9.809E+015 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 4.42e-008 1.36 1000 Water 6 1.44e+003 1000 Soil 74 2.88e+003 1000 Sediment 20 1.3e+004 0 Persistence Time: 3.55e+003 hr
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