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3-(8-Butyl-6-methyl-5,7-dioxo-4-thioxo-1,4,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-2-yl)-N,N-dimethylbenzenesulfonamide
CCCCn1c2c(c(=S)nc([nH]2)c3cccc(c3)S(=O)(=O)N(C)C)c(=O)n(c1=O)C
InChI=1S/C19H23N5O4S2/c1-5-6-10-24-16-14(18(25)23(4)19(24)26)17(29)21-15(20-16)12-8-7-9-13(11-12)30(27,28)22(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,20,21,29)
HXDPNFCHCTTXKA-UHFFFAOYSA-N
CSID:1825282, http://www.chemspider.com/Chemical-Structure.1825282.html (accessed 19:02, Apr 28, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.32 (Adapted Stein & Brown method) Melting Pt (deg C): 273.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-014 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 306.7 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.513E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6420 Biowin2 (Non-Linear Model) : 0.1778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5041 (weeks-months) Biowin4 (Primary Survey Model) : 3.4682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4425 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1037 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): 1.68E-009 Pa (1.26E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.2507 E-12 cm3/molecule-sec Half-Life = 0.873 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.477 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 : 1.369E+004 Log Koc: 4.137 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 = 0.500 (BCF = 3.162) log Kow used: 0.81 (estimated) Volatilization from Water: Henry LC: 4.51E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.751E+013 hours (1.146E+012 days) Half-Life from Model Lake : 3.001E+014 hours (1.25E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.12e-005 21 1000 Water 42.5 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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