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- Double-bond stereo
2-({4-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]phenyl}amino)-3-(1-piperidinyl)-1,4-naphthoquinone
c1ccc2c(c1)C(=O)C(=C(C2=O)N3CCCCC3)Nc4ccc(cc4)C(=O)/C=C/c5ccc(cc5)O
InChI=1S/C30H26N2O4/c33-23-15-8-20(9-16-23)10-17-26(34)21-11-13-22(14-12-21)31-27-28(32-18-4-1-5-19-32)30(36)25-7-3-2-6-24(25)29(27)35/h2-3,6-17,31,33H,1,4-5,18-19H2/b17-10+
XJOPTGLQFWIKGR-LICLKQGHSA-N
CSID:4498472, http://www.chemspider.com/Chemical-Structure.4498472.html (accessed 21:02, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.30 (Adapted Stein & Brown method) Melting Pt (deg C): 292.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-017 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 0.3926 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.735E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -19.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2170 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7408 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7340 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3270 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5038 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): 7.56E-012 Pa (5.67E-014 mm Hg) Log Koa (Koawin est ): 25.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E+005 Octanol/air (Koa) model: 9.33E+012 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 = 187.3069 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 189.9669 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.676 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-] Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.090 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 : 1.457E+006 Log Koc: 6.163 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 = 2.956 (BCF = 902.9) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 4.45E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.878E+018 hours (1.199E+017 days) Half-Life from Model Lake : 3.14E+019 hours (1.308E+018 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 1.65e-008 1.29 1000 Water 1.4 4.32e+003 1000 Soil 63.4 8.64e+003 1000 Sediment 35.2 3.89e+004 0 Persistence Time: 1.24e+004 hr
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