Try beta.chemspider
- Double-bond stereo
(3E,5E)-1-Benzyl-3,5-bis(4-isopropylbenzylidene)-4-piperidinol
CC(c1ccc(cc1)/C=C\2/C(/C(=C/c3ccc(cc3)C(C)C)/CN(C2)Cc4ccccc4)O)C
InChI=1S/C32H37NO/c1-23(2)28-14-10-25(11-15-28)18-30-21-33(20-27-8-6-5-7-9-27)22-31(32(30)34)19-26-12-16-29(17-13-26)24(3)4/h5-19,23-24,32,34H,20-22H2,1-4H3/b30-18+,31-19+
JBRSKCVIBUOUOV-GFTXTJKWSA-N
CSID:17478803, http://www.chemspider.com/Chemical-Structure.17478803.html (accessed 00:47, Apr 24, 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) = 8.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.79 (Adapted Stein & Brown method) Melting Pt (deg C): 242.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-015 (Modified Grain method) Subcooled liquid VP: 1.87E-012 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): 0.0007236 log Kow used: 8.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.702E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.56 (KowWin est) Log Kaw used: -10.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7234 Biowin2 (Non-Linear Model) : 0.1741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9785 (months ) Biowin4 (Primary Survey Model) : 2.9054 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4577 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9644 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): 2.49E-010 Pa (1.87E-012 mm Hg) Log Koa (Koawin est ): 18.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+004 Octanol/air (Koa) model: 1.9E+006 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 = 290.8810 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.475 Min Ozone Reaction: OVERALL Ozone Rate Constant = 177.449997 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 9.300 Min 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 : 2.777E+007 Log Koc: 7.444 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 = 2.671 (BCF = 469) log Kow used: 8.56 (estimated) Volatilization from Water: Henry LC: 1.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+009 hours (4.508E+007 days) Half-Life from Model Lake : 1.18E+010 hours (4.918E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00134 0.132 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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