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- Double-bond stereo
7-(4-Chlorobenzyl)-8-[(2E)-2-(4-fluorobenzylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Clc1ccc(cc1)Cn2c4c(nc2N/N=C/c3ccc(F)cc3)N(C(=O)N(C4=O)C)C
InChI=1S/C21H18ClFN6O2/c1-27-18-17(19(30)28(2)21(27)31)29(12-14-3-7-15(22)8-4-14)20(25-18)26-24-11-13-5-9-16(23)10-6-13/h3-11H,12H2,1-2H3,(H,25,26)/b24-11+
FRCMWYDLQCAIOM-BHGWPJFGSA-N
CSID:7912149, http://www.chemspider.com/Chemical-Structure.7912149.html (accessed 12:55, Jun 14, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.26 (Adapted Stein & Brown method) Melting Pt (deg C): 289.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-015 (Modified Grain method) Subcooled liquid VP: 1.41E-012 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): 0.7693 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056032 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 : 1.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.222E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -14.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4547 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6114 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0598 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5748 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4630 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): 1.88E-010 Pa (1.41E-012 mm Hg) Log Koa (Koawin est ): 18.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+004 Octanol/air (Koa) model: 2.61E+005 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 = 45.5994 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.815 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 : 2.539E+004 Log Koc: 4.405 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 = 2.316 (BCF = 206.9) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.436E+012 hours (2.682E+011 days) Half-Life from Model Lake : 7.021E+013 hours (2.926E+012 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 5.63 1000 Water 4.16 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.44 3.89e+004 0 Persistence Time: 8e+003 hr
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