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- Double-bond stereo
N-(4-{(1E)-N-[Hydroxy(diphenyl)acetyl]ethanehydrazonoyl}phenyl)-2-furamide
O=C(Nc3ccc(\C(=N\NC(=O)C(O)(c1ccccc1)c2ccccc2)C)cc3)c4occc4
InChI=1S/C27H23N3O4/c1-19(20-14-16-23(17-15-20)28-25(31)24-13-8-18-34-24)29-30-26(32)27(33,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-18,33H,1H3,(H,28,31)(H,30,32)/b29-19+
DOVBOTUJGQJWMI-VUTHCHCSSA-N
CSID:7891605, http://www.chemspider.com/Chemical-Structure.7891605.html (accessed 21:05, May 13, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.61 (Adapted Stein & Brown method) Melting Pt (deg C): 308.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-020 (Modified Grain method) Subcooled liquid VP: 6.18E-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): 0.9652 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.529E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -13.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8140 Biowin2 (Non-Linear Model) : 0.7568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9747 (months ) Biowin4 (Primary Survey Model) : 3.2552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3027 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3315 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): 8.24E-015 Pa (6.18E-017 mm Hg) Log Koa (Koawin est ): 17.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.64E+008 Octanol/air (Koa) model: 2.63E+004 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 = 66.2139 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.938 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.198E+005 Log Koc: 5.079 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 = 2.155 (BCF = 142.9) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 1.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.066E+012 hours (4.44E+010 days) Half-Life from Model Lake : 1.163E+013 hours (4.844E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.085 3.88 1000 Water 12.9 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 1.89 1.3e+004 0 Persistence Time: 1.79e+003 hr
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