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[(Z)-(2-Oxo-3,8a-dihydro-1(2H)-naphthalenylidene)amino]oxidanide
[O-]\N=C2/C(=O)C\C=C1\C=C/C=C\C12
InChI=1S/C10H9NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-5,8,13H,6H2/p-1/b11-10-
ONTZFMXUNAFSCM-KHPPLWFESA-M
CSID:9587619, http://www.chemspider.com/Chemical-Structure.9587619.html (accessed 05:24, May 9, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.47 (Adapted Stein & Brown method) Melting Pt (deg C): 96.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-006 (Modified Grain method) Subcooled liquid VP: 1.65E-005 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): 1650 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 625.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.694E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -5.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6710 Biowin2 (Non-Linear Model) : 0.5170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7895 (weeks ) Biowin4 (Primary Survey Model) : 3.5728 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3718 Biowin6 (MITI Non-Linear Model): 0.1902 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0040 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): 0.0022 Pa (1.65E-005 mm Hg) Log Koa (Koawin est ): 7.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 8.67E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0469 Mackay model : 0.0984 Octanol/air (Koa) model: 0.000693 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.7065 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.670 Min Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 548.6 Log Koc: 2.739 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 = 0.694 (BCF = 4.948) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 4.47E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.734E+004 hours (722.4 days) Half-Life from Model Lake : 1.893E+005 hours (7885 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.0532 0.469 1000 Water 33.6 360 1000 Soil 66.2 720 1000 Sediment 0.0988 3.24e+003 0 Persistence Time: 414 hr
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