Try beta.chemspider
8-(3,5-Dimethyl-1H-pyrazol-1-yl)-7-isobutyl-3-methyl-1-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
Cc1cc(n(n1)c2nc3c(n2CC(C)C)c(=O)n(c(=O)n3C)CCCc4ccccc4)C
InChI=1S/C24H30N6O2/c1-16(2)15-29-20-21(25-23(29)30-18(4)14-17(3)26-30)27(5)24(32)28(22(20)31)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,14,16H,9,12-13,15H2,1-5H3
VLNFOYWFMWJXNW-UHFFFAOYSA-N
CSID:20769039, http://www.chemspider.com/Chemical-Structure.20769039.html (accessed 18:40, Jun 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.55 (Adapted Stein & Brown method) Melting Pt (deg C): 295.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-016 (Modified Grain method) Subcooled liquid VP: 7.06E-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): 0.233 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.706E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -14.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8328 Biowin2 (Non-Linear Model) : 0.5911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0363 (months ) Biowin4 (Primary Survey Model) : 3.0201 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4053 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7102 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): 9.41E-011 Pa (7.06E-013 mm Hg) Log Koa (Koawin est ): 19.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E+004 Octanol/air (Koa) model: 6.18E+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 = 212.9712 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 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 : 4646 Log Koc: 3.667 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 = 2.819 (BCF = 659.6) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 3.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.381E+013 hours (1.409E+012 days) Half-Life from Model Lake : 3.688E+014 hours (1.537E+013 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.000428 1.21 1000 Water 7.57 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 8.79 1.3e+004 0 Persistence Time: 3.1e+003 hr
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