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N~2~-(2-Ethoxyphenyl)-N~2~-{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}-N-(2-methyl-2-propanyl)norvalinamide
CCCC(C(=O)NC(C)(C)C)N(c1ccccc1OCC)C(=O)Cn2nc(nn2)c3ccc(o3)C
InChI=1S/C25H34N6O4/c1-7-11-19(24(33)26-25(4,5)6)31(18-12-9-10-13-20(18)34-8-2)22(32)16-30-28-23(27-29-30)21-15-14-17(3)35-21/h9-10,12-15,19H,7-8,11,16H2,1-6H3,(H,26,33)
NKIHXBKAPCALKN-UHFFFAOYSA-N
CSID:2429951, http://www.chemspider.com/Chemical-Structure.2429951.html (accessed 15:11, May 21, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.62 (Adapted Stein & Brown method) Melting Pt (deg C): 289.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-015 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.4621 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 208.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.515E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -12.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9407 Biowin2 (Non-Linear Model) : 0.9334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6792 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0324 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8600 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): 2.08E-010 Pa (1.56E-012 mm Hg) Log Koa (Koawin est ): 16.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+004 Octanol/air (Koa) model: 5.19E+003 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 = 123.8179 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.037 Hrs 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 : 1.484E+006 Log Koc: 6.171 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 = 2.277 (BCF = 189.2) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 8.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.499E+011 hours (6.246E+009 days) Half-Life from Model Lake : 1.635E+012 hours (6.814E+010 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.00916 2.07 1000 Water 5.26 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 1.59 3.89e+004 0 Persistence Time: 5.95e+003 hr
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