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N-Isopropyl-N~2~-({4-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl}methyl)-N~2~-methylglycinamide
O=C(NC(C)C)CN(C)Cc3nc(c2cc(n(c1ccc(OC)cc1)c2C)C)cs3
InChI=1S/C23H30N4O2S/c1-15(2)24-22(28)12-26(5)13-23-25-21(14-30-23)20-11-16(3)27(17(20)4)18-7-9-19(29-6)10-8-18/h7-11,14-15H,12-13H2,1-6H3,(H,24,28)
FCFNFJIUCFLULX-UHFFFAOYSA-N
CSID:7463143, http://www.chemspider.com/Chemical-Structure.7463143.html (accessed 20:47, Aug 4, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.38 (Adapted Stein & Brown method) Melting Pt (deg C): 262.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-013 (Modified Grain method) Subcooled liquid VP: 5.03E-011 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): 1.288 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.534E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -19.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7906 Biowin2 (Non-Linear Model) : 0.6947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7397 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0898 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2430 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4102 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): 6.71E-009 Pa (5.03E-011 mm Hg) Log Koa (Koawin est ): 23.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 447 Octanol/air (Koa) model: 4.15E+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 = 297.3558 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.899 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.837E+006 Log Koc: 6.264 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 = 2.195 (BCF = 156.6) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 8.32E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.453E+018 hours (6.056E+016 days) Half-Life from Model Lake : 1.586E+019 hours (6.606E+017 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 4.58e-011 0.863 1000 Water 4.34 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.972 3.89e+004 0 Persistence Time: 7.9e+003 hr
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