Try beta.chemspider
4-(3,4-Dimethoxyphenyl)-N-(2-thienylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine
COc1ccc(cc1OC)c2cc(nc(n2)NCc3cccs3)C(F)(F)F
InChI=1S/C18H16F3N3O2S/c1-25-14-6-5-11(8-15(14)26-2)13-9-16(18(19,20)21)24-17(23-13)22-10-12-4-3-7-27-12/h3-9H,10H2,1-2H3,(H,22,23,24)
JFKNWMPNNUIAFZ-UHFFFAOYSA-N
CSID:2257075, http://www.chemspider.com/Chemical-Structure.2257075.html (accessed 15:16, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.50 (Adapted Stein & Brown method) Melting Pt (deg C): 198.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-009 (Modified Grain method) Subcooled liquid VP: 1.61E-007 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): 1.19 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.045E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -7.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0690 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5612 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1766 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0798 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): 2.15E-005 Pa (1.61E-007 mm Hg) Log Koa (Koawin est ): 11.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.14 Octanol/air (Koa) model: 0.0782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.835 Mackay model : 0.918 Octanol/air (Koa) model: 0.862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6635 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.897 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.143E+004 Log Koc: 4.331 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 = 2.401 (BCF = 251.7) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 8.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.415E+006 hours (5.894E+004 days) Half-Life from Model Lake : 1.543E+007 hours (6.43E+005 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00833 3.79 1000 Water 4.56 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 2.12 3.89e+004 0 Persistence Time: 6.91e+003 hr
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