2,6,7-Triphenyl-4-pteridinamine
c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)c4ccccc4)N)c5ccccc5
InChI=1S/C24H17N5/c25-22-21-24(29-23(28-22)18-14-8-3-9-15-18)27-20(17-12-6-2-7-13-17)19(26-21)16-10-4-1-5-11-16/h1-15H,(H2,25,27,28,29)
SEDITXGHDFCPFZ-UHFFFAOYSA-N
CSID:201181, http://www.chemspider.com/Chemical-Structure.201181.html (accessed 09:14, Sep 24, 2023)
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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.43 (Adapted Stein & Brown method) Melting Pt (deg C): 266.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-014 (Modified Grain method) Subcooled liquid VP: 2.74E-011 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): 0.6903 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.337E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -14.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7193 Biowin2 (Non-Linear Model) : 0.7627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3006 (weeks-months) Biowin4 (Primary Survey Model) : 3.2124 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4392 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2186 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): 3.65E-009 Pa (2.74E-011 mm Hg) Log Koa (Koawin est ): 19.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 821 Octanol/air (Koa) model: 6.85E+006 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 = 23.3113 E-12 cm3/molecule-sec Half-Life = 0.459 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.506 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 : 1.964E+006 Log Koc: 6.293 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 = 2.725 (BCF = 530.6) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 2.47E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.593E+013 hours (1.914E+012 days) Half-Life from Model Lake : 5.01E+014 hours (2.088E+013 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 1.02e-005 11 1000 Water 10.1 900 1000 Soil 83.1 1.8e+003 1000 Sediment 6.78 8.1e+003 0 Persistence Time: 1.97e+003 hr
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