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N-{3'-Acetyl-1-[2-(2-methoxyphenoxy)ethyl]-5,7-dimethyl-2-oxo-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-5'-yl}acetamide
Cc1cc(c2c(c1)C3(C(=O)N2CCOc4ccccc4OC)N(N=C(S3)NC(=O)C)C(=O)C)C
InChI=1S/C24H26N4O5S/c1-14-12-15(2)21-18(13-14)24(28(17(4)30)26-23(34-24)25-16(3)29)22(31)27(21)10-11-33-20-9-7-6-8-19(20)32-5/h6-9,12-13H,10-11H2,1-5H3,(H,25,26,29)
WVLKPGOEXUEMID-UHFFFAOYSA-N
CSID:12263997, http://www.chemspider.com/Chemical-Structure.12263997.html (accessed 14:57, Apr 26, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.23 (Adapted Stein & Brown method) Melting Pt (deg C): 310.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-017 (Modified Grain method) Subcooled liquid VP: 8.88E-014 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): 9.418 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.722E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -16.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1273 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5463 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2202 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7807 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): 1.18E-011 Pa (8.88E-014 mm Hg) Log Koa (Koawin est ): 19.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E+005 Octanol/air (Koa) model: 4.3E+006 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 = 77.8326 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.649 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 : 1.48E+005 Log Koc: 5.170 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 = 1.097 (BCF = 12.49) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 2.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.301E+015 hours (1.792E+014 days) Half-Life from Model Lake : 4.693E+016 hours (1.955E+015 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 2.44e-005 3.3 1000 Water 15.4 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.06e+003 hr
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