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N-Butyl-4,6-diphenyl-2-pyrimidinamine
CCCCNc1nc(cc(n1)c2ccccc2)c3ccccc3
InChI=1S/C20H21N3/c1-2-3-14-21-20-22-18(16-10-6-4-7-11-16)15-19(23-20)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3,(H,21,22,23)
BMIQZUABOKLEOG-UHFFFAOYSA-N
CSID:2804200, http://www.chemspider.com/Chemical-Structure.2804200.html (accessed 03:58, Jul 2, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.95 (Adapted Stein & Brown method) Melting Pt (deg C): 193.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 0.2712 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.242E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -5.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7340 Biowin2 (Non-Linear Model) : 0.9034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7361 (weeks-months) Biowin4 (Primary Survey Model) : 3.5805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1091 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3744 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): 3.31E-005 Pa (2.48E-007 mm Hg) Log Koa (Koawin est ): 10.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0907 Octanol/air (Koa) model: 0.0146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.766 Mackay model : 0.879 Octanol/air (Koa) model: 0.538 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3740 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.308E+004 Log Koc: 4.800 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 = 3.480 (BCF = 3019) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 1.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9189 hours (382.9 days) Half-Life from Model Lake : 1.004E+005 hours (4183 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.125 7.26 1000 Water 7.27 900 1000 Soil 52 1.8e+003 1000 Sediment 40.6 8.1e+003 0 Persistence Time: 1.99e+003 hr
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