Try beta.chemspider
N-[5-(Diethylsulfamoyl)-2-ethoxyphenyl]-3-[4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]propanamide
CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)CCc2c(nc([nH]c2=O)SC)C)OCC
InChI=1S/C21H30N4O5S2/c1-6-25(7-2)32(28,29)15-9-11-18(30-8-3)17(13-15)23-19(26)12-10-16-14(4)22-21(31-5)24-20(16)27/h9,11,13H,6-8,10,12H2,1-5H3,(H,23,26)(H,22,24,27)
HVNVHBGMKPESMD-UHFFFAOYSA-N
CSID:10981343, http://www.chemspider.com/Chemical-Structure.10981343.html (accessed 13:34, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 795.42 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-020 (Modified Grain method) Subcooled liquid VP: 4.36E-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): 2.571 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.102E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -17.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0700 Biowin2 (Non-Linear Model) : 0.9778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9661 (months ) Biowin4 (Primary Survey Model) : 3.6394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0014 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6759 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): 5.81E-014 Pa (4.36E-016 mm Hg) Log Koa (Koawin est ): 20.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16E+007 Octanol/air (Koa) model: 4.1E+007 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 = 62.2864 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.061 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 2.367E+004 Log Koc: 4.374 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 = 1.605 (BCF = 40.24) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 1.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.995E+015 hours (3.748E+014 days) Half-Life from Model Lake : 9.812E+016 hours (4.088E+015 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 0.00434 1.96 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.54e+003 hr
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