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8-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)CN3CCc4ccccc4C3)CCCc5ccccc5
InChI=1S/C26H29N5O2/c1-28-24-23(25(32)29(2)26(28)33)31(15-8-11-19-9-4-3-5-10-19)22(27-24)18-30-16-14-20-12-6-7-13-21(20)17-30/h3-7,9-10,12-13H,8,11,14-18H2,1-2H3
DLWBRPINRKWWCC-UHFFFAOYSA-N
CSID:2584805, http://www.chemspider.com/Chemical-Structure.2584805.html (accessed 04:45, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.73 (Adapted Stein & Brown method) Melting Pt (deg C): 300.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-016 (Modified Grain method) Subcooled liquid VP: 3.34E-013 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): 0.455 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05133 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 : 1.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.579E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -14.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5686 Biowin2 (Non-Linear Model) : 0.0718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8365 (months ) Biowin4 (Primary Survey Model) : 2.7876 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7217 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3649 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): 4.45E-011 Pa (3.34E-013 mm Hg) Log Koa (Koawin est ): 18.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E+004 Octanol/air (Koa) model: 7.96E+005 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 = 147.7790 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 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 : 4.559E+004 Log Koc: 4.659 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 = 2.506 (BCF = 320.7) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 1.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131E+013 hours (4.714E+011 days) Half-Life from Model Lake : 1.234E+014 hours (5.142E+012 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.00283 1.74 1000 Water 8.56 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 3.78 1.3e+004 0 Persistence Time: 2.84e+003 hr
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