Try beta.chemspider
N-(4-{[4-(Diethylamino)-6-methyl-2-pyrimidinyl]amino}phenyl)-5-methoxy-2,4-dimethylbenzenesulfonamide
CCN(CC)c1cc(nc(n1)Nc2ccc(cc2)NS(=O)(=O)c3cc(c(cc3C)C)OC)C
InChI=1S/C24H31N5O3S/c1-7-29(8-2)23-14-18(5)25-24(27-23)26-19-9-11-20(12-10-19)28-33(30,31)22-15-21(32-6)16(3)13-17(22)4/h9-15,28H,7-8H2,1-6H3,(H,25,26,27)
VFSIODGSHSTQHB-UHFFFAOYSA-N
CSID:18414750, http://www.chemspider.com/Chemical-Structure.18414750.html (accessed 07:47, Jul 27, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.40 (Adapted Stein & Brown method) Melting Pt (deg C): 262.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-013 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 0.01788 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.078E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -11.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3809 Biowin2 (Non-Linear Model) : 0.0217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4890 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6454 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4503 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3086 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): 6.29E-009 Pa (4.72E-011 mm Hg) Log Koa (Koawin est ): 16.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 477 Octanol/air (Koa) model: 1.29E+004 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 = 218.9446 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 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 : 2.611E+005 Log Koc: 5.417 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 = 3.625 (BCF = 4216) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 1.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.54E+009 hours (2.725E+008 days) Half-Life from Model Lake : 7.135E+010 hours (2.973E+009 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.00364 1.17 1000 Water 2.1 4.32e+003 1000 Soil 61.7 8.64e+003 1000 Sediment 36.2 3.89e+004 0 Persistence Time: 9.14e+003 hr
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