Try beta.chemspider
5-(4-Methoxybenzylidene)-2-[2-(2,3,4,5,6-pentahydroxyhexylidene)hydrazino]-1,5-dihydro-4H-imidazol-4-one
COc1ccc(cc1)C=C2C(=O)N=C(N2)NN=CC(C(C(C(CO)O)O)O)O
InChI=1S/C17H22N4O7/c1-28-10-4-2-9(3-5-10)6-11-16(27)20-17(19-11)21-18-7-12(23)14(25)15(26)13(24)8-22/h2-7,12-15,22-26H,8H2,1H3,(H2,19,20,21,27)
SOIJVVDWZTZYGW-UHFFFAOYSA-N
CSID:345071, http://www.chemspider.com/Chemical-Structure.345071.html (accessed 22:32, Jul 5, 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) = -1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.70 (Adapted Stein & Brown method) Melting Pt (deg C): 314.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-022 (Modified Grain method) Subcooled liquid VP: 6.95E-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): 1.277e+005 log Kow used: -1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.560E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.86 (KowWin est) Log Kaw used: -22.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4853 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0694 (weeks ) Biowin4 (Primary Survey Model) : 4.0031 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3753 Biowin6 (MITI Non-Linear Model): 0.1133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3398 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): 9.27E-017 Pa (6.95E-019 mm Hg) Log Koa (Koawin est ): 20.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E+010 Octanol/air (Koa) model: 3.57E+007 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 = 213.4932 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 4649 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 = 0.500 (BCF = 3.162) log Kow used: -1.86 (estimated) Volatilization from Water: Henry LC: 2.32E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.012E+020 hours (2.088E+019 days) Half-Life from Model Lake : 5.467E+021 hours (2.278E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000174 1.1 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 578 hr
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