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- Double-bond stereo
(3Z)-3-(Hydroxyimino)-1-phenyl-2,4(1H,3H)-quinolinedione
C1=CC=C(C=C1)N2C3=CC=CC=C3C(=O)/C(=N/O)/C2=O
InChI=1S/C15H10N2O3/c18-14-11-8-4-5-9-12(11)17(15(19)13(14)16-20)10-6-2-1-3-7-10/h1-9,20H/b16-13-
DSBMNPHSFGOIFG-SSZFMOIBSA-N
CSID:7864126, http://www.chemspider.com/Chemical-Structure.7864126.html (accessed 02:00, May 22, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.89 (Adapted Stein & Brown method) Melting Pt (deg C): 204.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-012 (Modified Grain method) Subcooled liquid VP: 6.2E-010 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): 597.1 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1435.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.577E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -12.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9659 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5561 (weeks-months) Biowin4 (Primary Survey Model) : 3.6517 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2384 Biowin6 (MITI Non-Linear Model): 0.0863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7644 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): 8.27E-008 Pa (6.2E-010 mm Hg) Log Koa (Koawin est ): 13.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.3 Octanol/air (Koa) model: 15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.7353 E-12 cm3/molecule-sec Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.408 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 921.6 Log Koc: 2.965 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 = 0.659 (BCF = 4.557) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 2.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.154E+010 hours (1.731E+009 days) Half-Life from Model Lake : 4.531E+011 hours (1.888E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000465 10.8 1000 Water 27.7 900 1000 Soil 72.2 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.3e+003 hr
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