Try beta.chemspider
7-Allyl-8-[(3,3-diphenylpropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)NCCC(c3ccccc3)c4ccccc4)CC=C
InChI=1S/C24H25N5O2/c1-3-16-29-20-21(28(2)24(31)27-22(20)30)26-23(29)25-15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,19H,1,14-16H2,2H3,(H,25,26)(H,27,30,31)
OGTJZEVWWDQBGY-UHFFFAOYSA-N
CSID:928918, http://www.chemspider.com/Chemical-Structure.928918.html (accessed 20:07, May 15, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.62 (Adapted Stein & Brown method) Melting Pt (deg C): 317.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-017 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 0.1993 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.486E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -14.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6268 Biowin2 (Non-Linear Model) : 0.3491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1152 (months ) Biowin4 (Primary Survey Model) : 3.0811 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4420 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2632 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): 5.16E-012 Pa (3.87E-014 mm Hg) Log Koa (Koawin est ): 18.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81E+005 Octanol/air (Koa) model: 1.94E+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 = 88.5267 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.450 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 3.45E+004 Log Koc: 4.538 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 = 2.988 (BCF = 972.4) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 1.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.248E+012 hours (2.603E+011 days) Half-Life from Model Lake : 6.816E+013 hours (2.84E+012 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.0242 2.57 1000 Water 8.3 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 15.9 1.3e+004 0 Persistence Time: 2.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight