Try beta.chemspider
N~6~-Methyl-N~6~-(9-phenanthrylmethyl)-2,4,6-pteridinetriamine
CN(Cc1cc2ccccc2c3c1cccc3)c4cnc5c(n4)c(nc(n5)N)N
InChI=1S/C22H19N7/c1-29(18-11-25-21-19(26-18)20(23)27-22(24)28-21)12-14-10-13-6-2-3-7-15(13)17-9-5-4-8-16(14)17/h2-11H,12H2,1H3,(H4,23,24,25,27,28)
ILCAOCPBLOKKLI-UHFFFAOYSA-N
CSID:287282, http://www.chemspider.com/Chemical-Structure.287282.html (accessed 14:02, May 21, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.72 (Adapted Stein & Brown method) Melting Pt (deg C): 270.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-014 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.1476 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.115E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -16.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1068 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8315 (months ) Biowin4 (Primary Survey Model) : 2.7926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7960 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8356 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): 2.21E-009 Pa (1.66E-011 mm Hg) Log Koa (Koawin est ): 20.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 5.57E+007 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 = 209.9510 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 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 : 8.725E+005 Log Koc: 5.941 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 = 2.295 (BCF = 197.1) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 8.36E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.368E+015 hours (5.699E+013 days) Half-Life from Model Lake : 1.492E+016 hours (6.217E+014 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 3.99e-007 1.22 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.97 1.3e+004 0 Persistence Time: 2.9e+003 hr
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