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N-Carbamoyl-2-{[3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}propanamide
Cc1c(c(=O)n(n1C)c2ccccc2)n3c(=O)c4ccccc4nc3SC(C)C(=O)NC(=O)N
InChI=1S/C23H22N6O4S/c1-13-18(21(32)29(27(13)3)15-9-5-4-6-10-15)28-20(31)16-11-7-8-12-17(16)25-23(28)34-14(2)19(30)26-22(24)33/h4-12,14H,1-3H3,(H3,24,26,30,33)
KFUQPUYLIVLERF-UHFFFAOYSA-N
CSID:2730178, http://www.chemspider.com/Chemical-Structure.2730178.html (accessed 23:37, Jul 6, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 810.24 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-020 (Modified Grain method) Subcooled liquid VP: 1.71E-016 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): 129.8 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 785.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.620E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -24.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8580 Biowin2 (Non-Linear Model) : 0.6691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1095 (months ) Biowin4 (Primary Survey Model) : 3.3677 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5603 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7770 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): 2.28E-014 Pa (1.71E-016 mm Hg) Log Koa (Koawin est ): 25.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+008 Octanol/air (Koa) model: 1.03E+013 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 = 59.3756 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.162 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1.657E+004 Log Koc: 4.219 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 = 0.092 (BCF = 1.237) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 6.27E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.043E+023 hours (8.511E+021 days) Half-Life from Model Lake : 2.228E+024 hours (9.285E+022 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.09e-009 3.67 1000 Water 42.9 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 0.0923 1.3e+004 0 Persistence Time: 1.3e+003 hr
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