Try beta.chemspider
8-{[Benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)CN(C)Cc3ccccc3)Cc4cccc5c4cccc5
InChI=1S/C27H27N5O2/c1-29(16-19-10-5-4-6-11-19)18-23-28-25-24(26(33)31(3)27(34)30(25)2)32(23)17-21-14-9-13-20-12-7-8-15-22(20)21/h4-15H,16-18H2,1-3H3
FJMFNXKYYQOKPK-UHFFFAOYSA-N
CSID:3043846, http://www.chemspider.com/Chemical-Structure.3043846.html (accessed 03:39, May 1, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.14 (Adapted Stein & Brown method) Melting Pt (deg C): 313.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-017 (Modified Grain method) Subcooled liquid VP: 6.16E-014 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): 0.408 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.163E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -15.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4545 Biowin2 (Non-Linear Model) : 0.0207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9641 (months ) Biowin4 (Primary Survey Model) : 2.9103 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7892 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4265 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): 8.21E-012 Pa (6.16E-014 mm Hg) Log Koa (Koawin est ): 19.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+005 Octanol/air (Koa) model: 6.79E+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 = 182.2042 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 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 : 7.537E+004 Log Koc: 4.877 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 = 2.492 (BCF = 310.4) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.975E+013 hours (4.156E+012 days) Half-Life from Model Lake : 1.088E+015 hours (4.534E+013 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.00194 1.41 1000 Water 8.53 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 3.68 1.3e+004 0 Persistence Time: 2.86e+003 hr
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