- Double-bond stereo
(4E)-2-[(3,4-Dimethyl-1,2-oxazol-5-yl)amino]-4-[(3,4-dimethyl-1,2-oxazol-5-yl)imino]-1(4H)-naphthalenone
CC1=C(ON=C1C)NC2=C/C(=N\C3=C(C(=NO3)C)C)/C4=CC=CC=C4C2=O
InChI=1S/C20H18N4O3/c1-10-12(3)23-26-19(10)21-16-9-17(22-20-11(2)13(4)24-27-20)18(25)15-8-6-5-7-14(15)16/h5-9,22H,1-4H3/b21-16+
YOVXBSRIHBCXAV-LTGZKZEYSA-N
CSID:7845839, http://www.chemspider.com/Chemical-Structure.7845839.html (accessed 14:19, Sep 21, 2023)
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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.31 (Adapted Stein & Brown method) Melting Pt (deg C): 209.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-010 (Modified Grain method) Subcooled liquid VP: 3.82E-008 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): 1.174 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.690E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -12.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5668 Biowin2 (Non-Linear Model) : 0.1008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9415 (months ) Biowin4 (Primary Survey Model) : 2.9202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2010 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7760 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): 5.09E-006 Pa (3.82E-008 mm Hg) Log Koa (Koawin est ): 16.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.589 Octanol/air (Koa) model: 5.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.9090 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.137 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.299E+005 Log Koc: 5.361 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 = 1.749 (BCF = 56.04) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.91E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.835E+010 hours (2.431E+009 days) Half-Life from Model Lake : 6.366E+011 hours (2.652E+010 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 2.87e-006 6.04 1000 Water 8.11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.66 1.3e+004 0 Persistence Time: 3e+003 hr
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