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- Double-bond stereo
7-(2-Hydroxy-3-isopropoxypropyl)-3-methyl-8-[(2E)-2-(4-nitrobenzylidene)hydrazino]-3,7-dihydro-1H-purine-2,6-dione
[O-][N+](=O)c1ccc(cc1)/C=N/Nc3nc2N(C(=O)NC(=O)c2n3CC(O)COC(C)C)C
InChI=1S/C19H23N7O6/c1-11(2)32-10-14(27)9-25-15-16(24(3)19(29)22-17(15)28)21-18(25)23-20-8-12-4-6-13(7-5-12)26(30)31/h4-8,11,14,27H,9-10H2,1-3H3,(H,21,23)(H,22,28,29)/b20-8+
QFPRQSDFIHEVAX-DNTJNYDQSA-N
CSID:7932766, http://www.chemspider.com/Chemical-Structure.7932766.html (accessed 15:11, May 3, 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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 769.18 (Adapted Stein & Brown method) Melting Pt (deg C): 338.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-022 (Modified Grain method) Subcooled liquid VP: 5.22E-019 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): 216.8 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 696.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.893E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -21.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0418 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1965 (months ) Biowin4 (Primary Survey Model) : 3.2164 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6162 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3695 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): 6.96E-017 Pa (5.22E-019 mm Hg) Log Koa (Koawin est ): 22.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.31E+010 Octanol/air (Koa) model: 3.34E+009 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 = 70.8135 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.813 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 : 19.25 Log Koc: 1.285 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 = 0.500 (BCF = 3.162) log Kow used: 0.56 (estimated) Volatilization from Water: Henry LC: 6.52E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.895E+020 hours (7.897E+018 days) Half-Life from Model Lake : 2.068E+021 hours (8.615E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000364 3.62 1000 Water 47 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
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