Try beta.chemspider
Dimethyl 5-({5-amino-6-[(3,5-dichlorophenyl)amino]-4-pyrimidinyl}amino)isophthalate
COC(=O)c1cc(cc(c1)Nc2c(c(ncn2)Nc3cc(cc(c3)Cl)Cl)N)C(=O)OC
InChI=1S/C20H17Cl2N5O4/c1-30-19(28)10-3-11(20(29)31-2)5-14(4-10)26-17-16(23)18(25-9-24-17)27-15-7-12(21)6-13(22)8-15/h3-9H,23H2,1-2H3,(H2,24,25,26,27)
GCDFOFQDYAMPEL-UHFFFAOYSA-N
CSID:12072049, http://www.chemspider.com/Chemical-Structure.12072049.html (accessed 07:27, May 21, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.01 (Adapted Stein & Brown method) Melting Pt (deg C): 245.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-012 (Modified Grain method) Subcooled liquid VP: 4.18E-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): 9.598 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 151.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.071E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -19.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1903 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6399 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3781 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2854 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): 5.57E-008 Pa (4.18E-010 mm Hg) Log Koa (Koawin est ): 21.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.8 Octanol/air (Koa) model: 1.98E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.2105 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 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 : 1.357E+004 Log Koc: 4.133 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.275E-001 L/mol-sec Kb Half-Life at pH 8: 62.905 days Kb Half-Life at pH 7: 1.722 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.205 (BCF = 16.05) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 8.94E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.408E+018 hours (5.867E+016 days) Half-Life from Model Lake : 1.536E+019 hours (6.401E+017 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 9.28e-012 2.25 1000 Water 12.7 4.32e+003 1000 Soil 87.1 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 4.59e+003 hr
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