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- Double-bond stereo
3,3'-{(2-Nitro-1,4-phenylene)bis[nitrilo(E)methylylidene]}diphenol
c1cc(cc(c1)O)/C=N/c2ccc(c(c2)[N+](=O)[O-])/N=C/c3cccc(c3)O
InChI=1S/C20H15N3O4/c24-17-5-1-3-14(9-17)12-21-16-7-8-19(20(11-16)23(26)27)22-13-15-4-2-6-18(25)10-15/h1-13,24-25H/b21-12+,22-13+
GLNXGAVKASUVCQ-ADYPVIEZSA-N
CSID:2993951, http://www.chemspider.com/Chemical-Structure.2993951.html (accessed 02:28, Jul 8, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.94 (Adapted Stein & Brown method) Melting Pt (deg C): 229.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-013 (Modified Grain method) Subcooled liquid VP: 4.71E-011 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): 10.47 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.977 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.344E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -14.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5021 Biowin2 (Non-Linear Model) : 0.0566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3438 (weeks-months) Biowin4 (Primary Survey Model) : 3.2974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3512 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2001 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): 6.28E-009 Pa (4.71E-011 mm Hg) Log Koa (Koawin est ): 18.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 478 Octanol/air (Koa) model: 5.41E+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 = 162.4640 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.790 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 : 8.096E+006 Log Koc: 6.908 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 = 2.260 (BCF = 182.2) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 7.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.449E+013 hours (6.038E+011 days) Half-Life from Model Lake : 1.581E+014 hours (6.587E+012 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 1.6e-005 1.58 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.81 8.1e+003 0 Persistence Time: 1.87e+003 hr
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