Try beta.chemspider
[2-(1,3-Benzoxazol-2-ylamino)-4-methyl-6-phenyl-1,6-dihydro-5-pyrimidinyl](phenyl)methanone
CC1=C(C(N=C(N1)Nc2nc3ccccc3o2)c4ccccc4)C(=O)c5ccccc5
InChI=1S/C25H20N4O2/c1-16-21(23(30)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)28-24(26-16)29-25-27-19-14-8-9-15-20(19)31-25/h2-15,22H,1H3,(H2,26,27,28,29)
AEGWNFCSWFHYIA-UHFFFAOYSA-N
CSID:11734527, http://www.chemspider.com/Chemical-Structure.11734527.html (accessed 02:39, Apr 26, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.58 (Adapted Stein & Brown method) Melting Pt (deg C): 281.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-015 (Modified Grain method) Subcooled liquid VP: 4.15E-012 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): 2.097 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.548E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -17.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5823 Biowin2 (Non-Linear Model) : 0.1746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1831 (months ) Biowin4 (Primary Survey Model) : 3.1376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4373 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7798 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): 5.53E-010 Pa (4.15E-012 mm Hg) Log Koa (Koawin est ): 21.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+003 Octanol/air (Koa) model: 3.42E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.4779 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.421 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.197E+007 Log Koc: 7.078 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 = 1.266 (BCF = 18.45) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 7.67E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.543E+016 hours (6.428E+014 days) Half-Life from Model Lake : 1.683E+017 hours (7.012E+015 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 1.58e-007 0.712 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.86e+003 hr
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