- Double-bond stereo
(4E)-2-[(4-Methyl-1,2-oxazol-5-yl)amino]-4-[(4-methyl-1,2-oxazol-5-yl)imino]-1(4H)-naphthalenone
CC1=C(ON=C1)NC2=C/C(=N\C3=C(C=NO3)C)/C4=CC=CC=C4C2=O
InChI=1S/C18H14N4O3/c1-10-8-19-24-17(10)21-14-7-15(22-18-11(2)9-20-25-18)16(23)13-6-4-3-5-12(13)14/h3-9,22H,1-2H3/b21-14+
CKGLNAAYTQCTQK-KGENOOAVSA-N
CSID:7845840, http://www.chemspider.com/Chemical-Structure.7845840.html (accessed 07:07, Apr 18, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.11 (Adapted Stein & Brown method) Melting Pt (deg C): 199.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-009 (Modified Grain method) Subcooled liquid VP: 1.46E-007 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): 14.92 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.941 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 : 1.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.310E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -12.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4708 Biowin2 (Non-Linear Model) : 0.0500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1532 (months ) Biowin4 (Primary Survey Model) : 3.0977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1840 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2233 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): 1.95E-005 Pa (1.46E-007 mm Hg) Log Koa (Koawin est ): 15.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.154 Octanol/air (Koa) model: 579 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.848 Mackay model : 0.925 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.4182 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.468 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): 0.886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.409E+004 Log Koc: 4.925 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 = 0.906 (BCF = 8.048) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.819E+010 hours (2.841E+009 days) Half-Life from Model Lake : 7.439E+011 hours (3.099E+010 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 7e-007 2.88 1000 Water 9.99 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.386 1.3e+004 0 Persistence Time: 2.75e+003 hr
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