Try beta.chemspider
3-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-benzyl-5-phenyl-2,4-imidazolidinedione
c1ccc(cc1)CC2(C(=O)N(C(=O)N2)Cc3nc(nc(n3)Nc4ccccc4)N)c5ccccc5
InChI=1S/C26H23N7O2/c27-23-29-21(30-24(31-23)28-20-14-8-3-9-15-20)17-33-22(34)26(32-25(33)35,19-12-6-2-7-13-19)16-18-10-4-1-5-11-18/h1-15H,16-17H2,(H,32,35)(H3,27,28,29,30,31)
GSNVZZCOGXSGRG-UHFFFAOYSA-N
CSID:10963346, http://www.chemspider.com/Chemical-Structure.10963346.html (accessed 00:38, Apr 24, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.26 (Adapted Stein & Brown method) Melting Pt (deg C): 329.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-018 (Modified Grain method) Subcooled liquid VP: 6.94E-015 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): 0.1801 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00030647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imides Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.333E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -17.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3230 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4337 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6945 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7918 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0381 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): 9.25E-013 Pa (6.94E-015 mm Hg) Log Koa (Koawin est ): 21.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E+006 Octanol/air (Koa) model: 1.34E+009 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 = 165.6581 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.474E+006 Log Koc: 6.168 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 = 2.424 (BCF = 265.3) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.57E+015 hours (3.987E+014 days) Half-Life from Model Lake : 1.044E+017 hours (4.35E+015 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 7.42e-005 1.55 1000 Water 3.62 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.12 3.89e+004 0 Persistence Time: 8.51e+003 hr
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