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N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitro-pyrimidin-4-amine
COc1ccc(cc1)Oc2c(c(ncn2)Nc3ccc(c(c3)C(F)(F)F)Cl)[N+](=O)[O-]
InChI=1S/C18H12ClF3N4O4/c1-29-11-3-5-12(6-4-11)30-17-15(26(27)28)16(23-9-24-17)25-10-2-7-14(19)13(8-10)18(20,21)22/h2-9H,1H3,(H,23,24,25)
CNNADOXISIHFMY-UHFFFAOYSA-N
CSID:12065012, http://www.chemspider.com/Chemical-Structure.12065012.html (accessed 20:59, May 8, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.86 (Adapted Stein & Brown method) Melting Pt (deg C): 213.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-010 (Modified Grain method) Subcooled liquid VP: 2.61E-008 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): 1.467 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -9.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4401 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0848 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7096 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4295 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5451 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): 3.48E-006 Pa (2.61E-008 mm Hg) Log Koa (Koawin est ): 13.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.862 Octanol/air (Koa) model: 6.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.1382 E-12 cm3/molecule-sec Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.317 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.205E+004 Log Koc: 4.506 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 = 2.064 (BCF = 115.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 3.73E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.295E+008 hours (1.373E+007 days) Half-Life from Model Lake : 3.595E+009 hours (1.498E+008 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.00032 10.6 1000 Water 4.63 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.647 3.89e+004 0 Persistence Time: 7.68e+003 hr
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