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N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxy-propanamide
CC(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2cc(nc(n2)OC)OC)Oc3ccccc3
InChI=1S/C21H22N4O6S/c1-14(31-16-7-5-4-6-8-16)20(26)22-15-9-11-17(12-10-15)32(27,28)25-18-13-19(29-2)24-21(23-18)30-3/h4-14H,1-3H3,(H,22,26)(H,23,24,25)
ABDKYTHERLIVGY-UHFFFAOYSA-N
CSID:4121361, http://www.chemspider.com/Chemical-Structure.4121361.html (accessed 13:36, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.99 (Adapted Stein & Brown method) Melting Pt (deg C): 284.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-015 (Modified Grain method) Subcooled liquid VP: 2.98E-012 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): 0.4628 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4694 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.266E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -16.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2632 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9794 (months ) Biowin4 (Primary Survey Model) : 3.6279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0932 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3384 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): 3.97E-010 Pa (2.98E-012 mm Hg) Log Koa (Koawin est ): 20.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E+003 Octanol/air (Koa) model: 3.85E+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 = 211.0651 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 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 : 1.047E+004 Log Koc: 4.020 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 = 2.414 (BCF = 259.6) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 1.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.331E+014 hours (3.055E+013 days) Half-Life from Model Lake : 7.998E+015 hours (3.332E+014 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 4.85e-006 1.22 1000 Water 8.44 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.94e+003 hr
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