Try beta.chemspider
- Double-bond stereo
(3E,5E)-1-Methyl-3,5-bis(2,3,4-trimethoxybenzylidene)-4-piperidinone
CN1C/C(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)/C(=C/c3c(c(c(cc3)OC)OC)OC)/C1
InChI=1S/C26H31NO7/c1-27-14-18(12-16-8-10-20(29-2)25(33-6)23(16)31-4)22(28)19(15-27)13-17-9-11-21(30-3)26(34-7)24(17)32-5/h8-13H,14-15H2,1-7H3/b18-12+,19-13+
QIJNPXNDNGLJPA-KLCVKJMQSA-N
CSID:1376489, http://www.chemspider.com/Chemical-Structure.1376489.html (accessed 19:08, May 16, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.33 (Adapted Stein & Brown method) Melting Pt (deg C): 242.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-012 (Modified Grain method) Subcooled liquid VP: 6.61E-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): 52.11 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.486E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -16.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1170 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5356 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6071 Biowin6 (MITI Non-Linear Model): 0.1242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8884 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): 8.81E-008 Pa (6.61E-010 mm Hg) Log Koa (Koawin est ): 19.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34 Octanol/air (Koa) model: 6.89E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 350.4448 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.975 Min 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.777E+006 Log Koc: 6.444 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 = 1.410 (BCF = 25.72) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 4.79E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.649E+015 hours (1.104E+014 days) Half-Life from Model Lake : 2.889E+016 hours (1.204E+015 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 2.53e-009 0.424 1000 Water 9.05 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 0.136 3.89e+004 0 Persistence Time: 5.62e+003 hr
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