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N-(4,6-Dimethyl-2-pyrimidinyl)-4-biphenylcarboxamide
Cc1cc(nc(n1)NC(=O)c2ccc(cc2)c3ccccc3)C
InChI=1S/C19H17N3O/c1-13-12-14(2)21-19(20-13)22-18(23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,22,23)
JZXSWEMDCWWTTA-UHFFFAOYSA-N
CSID:688535, http://www.chemspider.com/Chemical-Structure.688535.html (accessed 01:36, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.80 (Adapted Stein & Brown method) Melting Pt (deg C): 217.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-010 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 2.517 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.046E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -8.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0507 Biowin2 (Non-Linear Model) : 0.9872 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3469 (weeks-months) Biowin4 (Primary Survey Model) : 3.4833 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1014 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2115 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): 1.95E-006 Pa (1.46E-008 mm Hg) Log Koa (Koawin est ): 12.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54 Octanol/air (Koa) model: 0.545 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7290 E-12 cm3/molecule-sec Half-Life = 0.639 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3900 Log Koc: 3.591 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 = 2.608 (BCF = 405.2) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 2.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.635E+006 hours (1.931E+005 days) Half-Life from Model Lake : 5.057E+007 hours (2.107E+006 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.0912 15.3 1000 Water 11.4 900 1000 Soil 83.1 1.8e+003 1000 Sediment 5.42 8.1e+003 0 Persistence Time: 1.73e+003 hr
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