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4-Chloro-5-(4-methoxybenzyl)-6-methyl-2-pyrimidinamine
Cc1c(c(nc(n1)N)Cl)Cc2ccc(cc2)OC
InChI=1S/C13H14ClN3O/c1-8-11(12(14)17-13(15)16-8)7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H2,15,16,17)
RADGYDQYKGFPSQ-UHFFFAOYSA-N
CSID:802432, http://www.chemspider.com/Chemical-Structure.802432.html (accessed 04:56, Jun 5, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.65 (Adapted Stein & Brown method) Melting Pt (deg C): 159.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-007 (Modified Grain method) Subcooled liquid VP: 1.48E-005 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): 24.38 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.711E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -4.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4471 Biowin2 (Non-Linear Model) : 0.2216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0670 (months ) Biowin4 (Primary Survey Model) : 3.1336 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0097 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6208 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): 0.00197 Pa (1.48E-005 mm Hg) Log Koa (Koawin est ): 7.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00152 Octanol/air (Koa) model: 1.55E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0521 Mackay model : 0.108 Octanol/air (Koa) model: 0.00124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.5081 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.271 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 644.6 Log Koc: 2.809 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 = 1.924 (BCF = 83.92) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 9.95E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 957.2 hours (39.89 days) Half-Life from Model Lake : 1.058E+004 hours (440.8 days) Removal In Wastewater Treatment: Total removal: 11.19 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.126 4.54 1000 Water 14.5 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 0.996 1.3e+004 0 Persistence Time: 1.6e+003 hr
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