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- Double-bond stereo
(2E,6E)-2,6-Bis(4-methoxy-3-nitrobenzylidene)-4-(2-methyl-2-propanyl)cyclohexanone
CC(C1C/C(=C\c2cc(c(cc2)OC)[N+](=O)[O-])/C(=O)/C(=C/c3cc(c(cc3)OC)[N+](=O)[O-])/C1)(C)C
InChI=1S/C26H28N2O7/c1-26(2,3)20-14-18(10-16-6-8-23(34-4)21(12-16)27(30)31)25(29)19(15-20)11-17-7-9-24(35-5)22(13-17)28(32)33/h6-13,20H,14-15H2,1-5H3/b18-10+,19-11+
ZCRRCHRWTICPEQ-XOBNHNQQSA-N
CSID:4452052, http://www.chemspider.com/Chemical-Structure.4452052.html (accessed 16:10, Jul 7, 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) = 7.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.97 (Adapted Stein & Brown method) Melting Pt (deg C): 258.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-013 (Modified Grain method) Subcooled liquid VP: 8.33E-011 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): 0.000355 log Kow used: 7.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.268e-005 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 : 6.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.185E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.07 (KowWin est) Log Kaw used: -12.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0046 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4473 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9163 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4011 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2802 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): 1.11E-008 Pa (8.33E-011 mm Hg) Log Koa (Koawin est ): 19.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 270 Octanol/air (Koa) model: 1.05E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.9522 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.736 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.685E+005 Log Koc: 5.566 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 = 4.712 (BCF = 5.15e+004) log Kow used: 7.07 (estimated) Volatilization from Water: Henry LC: 6.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.91E+011 hours (7.958E+009 days) Half-Life from Model Lake : 2.083E+012 hours (8.681E+010 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.000113 0.781 1000 Water 0.654 4.32e+003 1000 Soil 53 8.64e+003 1000 Sediment 46.4 3.89e+004 0 Persistence Time: 1.46e+004 hr
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