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8-(Dimethylamino)-3-methyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N(C)C)CCCc3ccccc3
InChI=1S/C17H21N5O2/c1-20(2)16-18-14-13(15(23)19-17(24)21(14)3)22(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,19,23,24)
IYZSEDUJAMSVDB-UHFFFAOYSA-N
CSID:592009, http://www.chemspider.com/Chemical-Structure.592009.html (accessed 00:03, Jun 4, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.31 (Adapted Stein & Brown method) Melting Pt (deg C): 271.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-014 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 11.16 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -11.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5692 Biowin2 (Non-Linear Model) : 0.1844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1680 (months ) Biowin4 (Primary Survey Model) : 3.0238 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2612 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8063 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): 2.13E-009 Pa (1.6E-011 mm Hg) Log Koa (Koawin est ): 15.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+003 Octanol/air (Koa) model: 381 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 = 48.6430 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.639 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 : 311.8 Log Koc: 2.494 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 = 1.897 (BCF = 78.84) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 3.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.871E+010 hours (1.196E+009 days) Half-Life from Model Lake : 3.132E+011 hours (1.305E+010 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.0161 5.28 1000 Water 10 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.623 1.3e+004 0 Persistence Time: 2.58e+003 hr
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