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- Double-bond stereo
(2Z)-2,6-Bis(3-nitrobenzylidene)cyclohexanone
[O-][N+](=O)c1cccc(c1)C=C3C(=O)/C(=C\c2cc([N+]([O-])=O)ccc2)CCC3
InChI=1S/C20H16N2O5/c23-20-16(10-14-4-1-8-18(12-14)21(24)25)6-3-7-17(20)11-15-5-2-9-19(13-15)22(26)27/h1-2,4-5,8-13H,3,6-7H2/b16-10-,17-11?
YXADDWKSFJIQJN-RRIMESBASA-N
CSID:5390031, http://www.chemspider.com/Chemical-Structure.5390031.html (accessed 05:15, Jun 1, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.21 (Adapted Stein & Brown method) Melting Pt (deg C): 221.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.06E-011 (Modified Grain method) Subcooled liquid VP: 8.94E-009 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): 0.08588 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.941E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -10.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0292 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0323 (months ) Biowin4 (Primary Survey Model) : 3.0831 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4920 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2545 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): 1.19E-006 Pa (8.94E-009 mm Hg) Log Koa (Koawin est ): 15.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52 Octanol/air (Koa) model: 1.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9989 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.975 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.78E+004 Log Koc: 4.990 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 = 3.250 (BCF = 1779) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 6.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.808E+009 hours (7.535E+007 days) Half-Life from Model Lake : 1.973E+010 hours (8.22E+008 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.000328 0.803 1000 Water 5.68 1.44e+003 1000 Soil 71.4 2.88e+003 1000 Sediment 22.9 1.3e+004 0 Persistence Time: 3.63e+003 hr
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