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- Double-bond stereo
8-[(2E)-2-(1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
O=C5N(c1ccccc1\C5=N/Nc3nc2N(C(=O)NC(=O)c2n3C(c4ccccc4)C)C)C\C=C
InChI=1S/C25H23N7O3/c1-4-14-31-18-13-9-8-12-17(18)19(23(31)34)28-29-24-26-21-20(22(33)27-25(35)30(21)3)32(24)15(2)16-10-6-5-7-11-16/h4-13,15H,1,14H2,2-3H3,(H,26,29)(H,27,33,35)/b28-19+
OOLQBQBAGRGZNR-TURZUDJPSA-N
CSID:7908806, http://www.chemspider.com/Chemical-Structure.7908806.html (accessed 23:09, May 6, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 826.87 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-020 (Modified Grain method) Subcooled liquid VP: 5.98E-017 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): 2.422 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.984E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -17.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8623 Biowin2 (Non-Linear Model) : 0.6968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1294 (months ) Biowin4 (Primary Survey Model) : 3.3807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4250 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6931 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): 7.97E-015 Pa (5.98E-017 mm Hg) Log Koa (Koawin est ): 21.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E+008 Octanol/air (Koa) model: 2.91E+008 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 = 89.3159 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.437 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 : 4.955E+004 Log Koc: 4.695 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 = 1.703 (BCF = 50.49) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 2.72E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.664E+016 hours (1.943E+015 days) Half-Life from Model Lake : 5.088E+017 hours (2.12E+016 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.00584 2.55 1000 Water 10.6 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.354 1.3e+004 0 Persistence Time: 2.58e+003 hr
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