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4-Chloro-1-methyl-N-(2-methyl-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)-1H-pyrazole-3-carboxamide
Cc1nc2c(c3c(s2)CCCCCC3)c(=O)n1NC(=O)c4c(cn(n4)C)Cl
InChI=1S/C18H20ClN5O2S/c1-10-20-17-14(11-7-5-3-4-6-8-13(11)27-17)18(26)24(10)22-16(25)15-12(19)9-23(2)21-15/h9H,3-8H2,1-2H3,(H,22,25)
XRIOJSVVTPBFSW-UHFFFAOYSA-N
CSID:3956974, http://www.chemspider.com/Chemical-Structure.3956974.html (accessed 04:40, May 9, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.17 (Adapted Stein & Brown method) Melting Pt (deg C): 266.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.17E-014 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 2.863 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 896.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.151E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -9.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3719 Biowin2 (Non-Linear Model) : 0.0084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0956 (months ) Biowin4 (Primary Survey Model) : 3.0968 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7348 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5408 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): 3.72E-009 Pa (2.79E-011 mm Hg) Log Koa (Koawin est ): 13.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 806 Octanol/air (Koa) model: 6.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.0388 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 9459 Log Koc: 3.976 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 = 1.998 (BCF = 99.59) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 2.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.139E+008 hours (1.725E+007 days) Half-Life from Model Lake : 4.515E+009 hours (1.881E+008 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.0162 0.575 1000 Water 14.2 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 1.22 1.3e+004 0 Persistence Time: 1.64e+003 hr
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