Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(4S,5R,6E,8S,10S,12S)-5-Hydroxy-4,6,8,10,12-pentamethyl-6-pentadecen-3-one
C[C@@H]([C@@H](O)C(/C)=C/[C@@H](C)C[C@@H](C)C[C@@H](C)CCC)C(=O)CC
InChI=1S/C20H38O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h13-16,18,20,22H,8-12H2,1-7H3/b17-13+/t14-,15-,16-,18+,20-/m0/s1
SRDHWCIRTQIMSS-VMMGIUDLSA-N
CSID:8239549, http://www.chemspider.com/Chemical-Structure.8239549.html (accessed 22:55, Apr 25, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.22 (Adapted Stein & Brown method) Melting Pt (deg C): 68.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.07E-007 (Modified Grain method) Subcooled liquid VP: 2.32E-006 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): 0.2036 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.820E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -5.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7653 Biowin2 (Non-Linear Model) : 0.3239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6504 (weeks-months) Biowin4 (Primary Survey Model) : 3.5070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0700 Biowin6 (MITI Non-Linear Model): 0.0580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7529 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): 0.000309 Pa (2.32E-006 mm Hg) Log Koa (Koawin est ): 11.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0097 Octanol/air (Koa) model: 0.0341 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.437 Octanol/air (Koa) model: 0.732 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.5213 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.976 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1956 Log Koc: 3.291 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 = 4.014 (BCF = 1.034e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 2.32E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4449 hours (185.4 days) Half-Life from Model Lake : 4.868E+004 hours (2028 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.00886 0.482 1000 Water 3.62 900 1000 Soil 34 1.8e+003 1000 Sediment 62.3 8.1e+003 0 Persistence Time: 2.57e+003 hr
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