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5-Chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methyl-4-pyrimidinamine
CCC(C1=CC=C(C=C1)OC(F)F)NC2=NC=NC(=C2Cl)C
InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)
NEKULYKCZPJMMJ-UHFFFAOYSA-N
CSID:10469357, http://www.chemspider.com/Chemical-Structure.10469357.html (accessed 17:56, Jul 6, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.26 (Adapted Stein & Brown method) Melting Pt (deg C): 145.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-005 (Modified Grain method) MP (exp database): 47.3 deg C VP (exp database): 2.41E-06 mm Hg at 25 deg C Subcooled liquid VP: 4E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.345 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 33 mg/L ( deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.421 mg/L Wat Sol (Exper. database match) = 33.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-011 atm-m3/mole Group Method: Incomplete Exper Database: 3.15E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.062E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -5.890 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3619 Biowin2 (Non-Linear Model) : 0.0605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0003 (months ) Biowin4 (Primary Survey Model) : 3.1097 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1125 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7013 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): 0.000533 Pa (4E-006 mm Hg) Log Koa (Koawin est ): 9.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00563 Octanol/air (Koa) model: 0.000631 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.169 Mackay model : 0.31 Octanol/air (Koa) model: 0.0481 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.9506 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5023 Log Koc: 3.701 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 = 2.009 (BCF = 102) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 3.15E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.365E+004 hours (1402 days) Half-Life from Model Lake : 3.673E+005 hours (1.53E+004 days) Removal In Wastewater Treatment: Total removal: 13.50 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.0729 5.14 1000 Water 11.9 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.04e+003 hr
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