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- Double-bond stereo
(2Z,6E)-2,6-Bis{4-[3-(dimethylamino)propoxy]benzylidene}cyclohexanone
CN(C)CCCOc1ccc(cc1)/C=C/2\CCC/C(=C/c3ccc(cc3)OCCCN(C)C)/C2=O
InChI=1S/C30H40N2O3/c1-31(2)18-6-20-34-28-14-10-24(11-15-28)22-26-8-5-9-27(30(26)33)23-25-12-16-29(17-13-25)35-21-7-19-32(3)4/h10-17,22-23H,5-9,18-21H2,1-4H3/b26-22-,27-23+
GLNLAJVNRGWNEM-SKTAYQSRSA-N
CSID:4978468, http://www.chemspider.com/Chemical-Structure.4978468.html (accessed 02:07, Apr 26, 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) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.54 (Adapted Stein & Brown method) Melting Pt (deg C): 245.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-012 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 0.07241 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036101 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 : 1.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.507E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -14.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3807 Biowin2 (Non-Linear Model) : 0.0153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4975 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7160 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0680 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7824 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): 5.73E-008 Pa (4.3E-010 mm Hg) Log Koa (Koawin est ): 20.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.3 Octanol/air (Koa) model: 6.07E+007 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 = 285.4596 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.978 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.144E+006 Log Koc: 6.331 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 = 3.945 (BCF = 8820) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 1.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.206E+013 hours (5.025E+011 days) Half-Life from Model Lake : 1.316E+014 hours (5.481E+012 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 3.77e-007 0.475 1000 Water 1.16 4.32e+003 1000 Soil 60.2 8.64e+003 1000 Sediment 38.6 3.89e+004 0 Persistence Time: 1.31e+004 hr
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