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- Double-bond stereo
4-({4,6-Bis[(E)-2-(3-nitrophenyl)vinyl]-2-pyrimidinyl}amino)phenol
c1cc(cc(c1)/C=C/c2nc(nc(c2)/C=C/c3cc(ccc3)[N+](=O)[O-])Nc4ccc(cc4)O)[N+](=O)[O-]
InChI=1S/C26H19N5O5/c32-25-13-11-20(12-14-25)27-26-28-21(9-7-18-3-1-5-23(15-18)30(33)34)17-22(29-26)10-8-19-4-2-6-24(16-19)31(35)36/h1-17,32H,(H,27,28,29)/b9-7+,10-8+
QWDXCJLYFZYBKZ-FIFLTTCUSA-N
CSID:4784609, http://www.chemspider.com/Chemical-Structure.4784609.html (accessed 20:43, May 17, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.28 (Adapted Stein & Brown method) Melting Pt (deg C): 292.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-017 (Modified Grain method) Subcooled liquid VP: 5.31E-014 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): 0.003106 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4812e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.144E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -16.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2097 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7174 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.0573 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3238 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): 7.08E-012 Pa (5.31E-014 mm Hg) Log Koa (Koawin est ): 22.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24E+005 Octanol/air (Koa) model: 3.16E+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 = 229.5711 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 244.7711 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 50.399998 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.546 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 6.981E+006 Log Koc: 6.844 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 = 3.891 (BCF = 7772) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 1.73E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.426E+014 hours (3.094E+013 days) Half-Life from Model Lake : 8.101E+015 hours (3.375E+014 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 6.5e-005 0.552 1000 Water 1.25 4.32e+003 1000 Soil 61 8.64e+003 1000 Sediment 37.7 3.89e+004 0 Persistence Time: 1.27e+004 hr
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