Try beta.chemspider
- Double-bond stereo
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenal
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C
InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+
FTQSFEZUHZHOAT-BRZOAGJPSA-N
CSID:21378036, http://www.chemspider.com/Chemical-Structure.21378036.html (accessed 04:08, May 11, 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) = 13.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.37 (Adapted Stein & Brown method) Melting Pt (deg C): 200.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-011 (Modified Grain method) Subcooled liquid VP: 9.99E-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): 1.385e-009 log Kow used: 13.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5502e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.467E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 13.85 (KowWin est) Log Kaw used: -0.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6184 Biowin2 (Non-Linear Model) : 0.8335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9425 (months ) Biowin4 (Primary Survey Model) : 3.1944 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0897 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4750 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): 1.33E-007 Pa (9.99E-010 mm Hg) Log Koa (Koawin est ): 13.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 23.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 679.9426 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.326 Min Ozone Reaction: OVERALL Ozone Rate Constant = 50.199497 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.874 Min 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 : 3.068E+008 Log Koc: 8.487 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 = 0.500 (BCF = 3.162) log Kow used: 13.85 (estimated) Volatilization from Water: Henry LC: 0.0184 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.312 hours Half-Life from Model Lake : 209.5 hours (8.727 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00226 0.224 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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