Try beta.chemspider
4-{[(2-Amino-4-oxo-1,4,7,8-tetrahydro-6-pteridinyl)methyl]amino}-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)NCC3=Nc4c([nH]c(nc4=O)N)NC3
InChI=1S/C17H18N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,19H,7-8H2,1H3,(H,24,25)(H4,18,20,22,23,26)
ZCGQGRNRLKYUKC-UHFFFAOYSA-N
CSID:166019, http://www.chemspider.com/Chemical-Structure.166019.html (accessed 10:47, May 4, 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) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.18 (Adapted Stein & Brown method) Melting Pt (deg C): 324.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-018 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 5300 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5553e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.091E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -22.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5174 Biowin2 (Non-Linear Model) : 0.0348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0626 (months ) Biowin4 (Primary Survey Model) : 3.0931 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5411 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2074 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): 1.84E-012 Pa (1.38E-014 mm Hg) Log Koa (Koawin est ): 22.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+006 Octanol/air (Koa) model: 4.55E+009 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 = 376.8201 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.437 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 6.36E+005 Log Koc: 5.803 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: -0.50 (estimated) Volatilization from Water: Henry LC: 4.17E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.913E+021 hours (1.214E+020 days) Half-Life from Model Lake : 3.178E+022 hours (1.324E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.29e-010 0.678 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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