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- Double-bond stereo
3-Methyl-8-[(2E)-2-(2-oxo-1-propyl-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
O=C5N(c1ccccc1\C5=N/Nc3nc2N(C(=O)NC(=O)c2n3CCc4ccccc4)C)CCC
InChI=1S/C25H25N7O3/c1-3-14-31-18-12-8-7-11-17(18)19(23(31)34)28-29-24-26-21-20(22(33)27-25(35)30(21)2)32(24)15-13-16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3,(H,26,29)(H,27,33,35)/b28-19+
FFDXITDWPUUZBP-TURZUDJPSA-N
CSID:7907586, http://www.chemspider.com/Chemical-Structure.7907586.html (accessed 08:01, Apr 23, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 834.73 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-021 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 1.556 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0064373 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.827E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -17.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9160 Biowin2 (Non-Linear Model) : 0.7991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0501 (months ) Biowin4 (Primary Survey Model) : 3.3092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3967 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5754 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): 4.84E-015 Pa (3.63E-017 mm Hg) Log Koa (Koawin est ): 21.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E+008 Octanol/air (Koa) model: 3.52E+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 = 65.6222 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.956 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 : 5.415E+004 Log Koc: 4.734 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 = 1.865 (BCF = 73.26) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 3.65E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.483E+016 hours (1.451E+015 days) Half-Life from Model Lake : 3.8E+017 hours (1.583E+016 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.012 3.91 1000 Water 10.1 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.568 1.3e+004 0 Persistence Time: 2.58e+003 hr
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