N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(4-methoxyphenyl)amino]methylene}-4-methylbenzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)N=C(Nc2ccc(cc2)OC)Nc3nc(cc(n3)C)C
InChI=1S/C21H23N5O3S/c1-14-5-11-19(12-6-14)30(27,28)26-21(24-17-7-9-18(29-4)10-8-17)25-20-22-15(2)13-16(3)23-20/h5-13H,1-4H3,(H2,22,23,24,25,26)
BTVHRMODFOHMPV-UHFFFAOYSA-N
CSID:1460497, http://www.chemspider.com/Chemical-Structure.1460497.html (accessed 17:28, Mar 28, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.95 (Adapted Stein & Brown method) Melting Pt (deg C): 247.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-012 (Modified Grain method) Subcooled liquid VP: 3.31E-010 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): 0.6433 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.097E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -11.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3734 Biowin2 (Non-Linear Model) : 0.0538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7063 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8886 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4751 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5953 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): 4.41E-008 Pa (3.31E-010 mm Hg) Log Koa (Koawin est ): 15.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68 Octanol/air (Koa) model: 596 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 = 73.5185 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.746 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 : 4.623E+004 Log Koc: 4.665 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 = 2.473 (BCF = 297) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.081E+009 hours (3.784E+008 days) Half-Life from Model Lake : 9.906E+010 hours (4.128E+009 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.000958 3.49 1000 Water 4 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.35 3.89e+004 0 Persistence Time: 8.04e+003 hr
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