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- Double-bond stereo
N-[(1E)-1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]tetrahydro-1(2H)-pyrimidinyl}ethylidene]-4-methylbenzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)/N=C(\C)/N2CCCN(C2C(C)C)S(=O)(=O)c3ccc(cc3)C
InChI=1S/C23H31N3O4S2/c1-17(2)23-25(20(5)24-31(27,28)21-11-7-18(3)8-12-21)15-6-16-26(23)32(29,30)22-13-9-19(4)10-14-22/h7-14,17,23H,6,15-16H2,1-5H3/b24-20+
HDDJUVBJYOPNFT-HIXSDJFHSA-N
CSID:17529005, http://www.chemspider.com/Chemical-Structure.17529005.html (accessed 06:10, Apr 29, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.61 (Adapted Stein & Brown method) Melting Pt (deg C): 260.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-013 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 2.411 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0079802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.692E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -6.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6295 Biowin2 (Non-Linear Model) : 0.0679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9939 (months ) Biowin4 (Primary Survey Model) : 3.0216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5380 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3961 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): 8.92E-009 Pa (6.69E-011 mm Hg) Log Koa (Koawin est ): 10.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 336 Octanol/air (Koa) model: 0.00266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.5002 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.628 Min 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 : 1.384E+006 Log Koc: 6.141 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 = 1.658 (BCF = 45.54) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 2.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.94E+005 hours (2.059E+004 days) Half-Life from Model Lake : 5.39E+006 hours (2.246E+005 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.0251 0.854 1000 Water 15.7 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.452 1.3e+004 0 Persistence Time: 1.56e+003 hr
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