N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-3-(ethylsulfonyl)-2-pyridinesulfonamide
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
MEFOUWRMVYJCQC-UHFFFAOYSA-N
CSID:82876, http://www.chemspider.com/Chemical-Structure.82876.html (accessed 16:41, Dec 1, 2023)
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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.72 (Adapted Stein & Brown method) Melting Pt (deg C): 273.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-013 (Modified Grain method) MP (exp database): 177 deg C VP (exp database): 1.13E-08 mm Hg at 25 deg C Subcooled liquid VP: 3.6E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.022 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 10 mg/L (25 deg C) Exper. Ref: WSSA (1998); <10 ppm distilled water Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.26 mg/L Wat Sol (Exper. database match) = 10.00 Exper. Ref: WSSA (1998); <10 ppm distilled water ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-016 atm-m3/mole Group Method: Incomplete Exper Database: 6.42E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.293E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -7.581 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6514 Biowin2 (Non-Linear Model) : 0.4355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9153 (months ) Biowin4 (Primary Survey Model) : 3.3608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1309 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2387 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): 4.8E-005 Pa (3.6E-007 mm Hg) Log Koa (Koawin est ): 7.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0625 Octanol/air (Koa) model: 1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.693 Mackay model : 0.833 Octanol/air (Koa) model: 0.000801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.1117 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.09 Log Koc: 1.757 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: 0.03 (estimated) Volatilization from Water: Henry LC: 6.42E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.894E+006 hours (7.893E+004 days) Half-Life from Model Lake : 2.066E+007 hours (8.61E+005 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 0.0742 1.22 1000 Water 54.9 1.44e+003 1000 Soil 44.9 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 741 hr
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