Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(3S,6R,8Z)-2,6-Dimethyl-8-tetracosen-3-ol
O[C@@H](CC[C@H](C/C=C\CCCCCCCCCCCCCCC)C)C(C)C
InChI=1S/C26H52O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(4)22-23-26(27)24(2)3/h19-20,24-27H,5-18,21-23H2,1-4H3/b20-19-/t25-,26-/m0/s1
VSIXLGAITPWDGO-XRFXXKMRSA-N
CSID:9286845, http://www.chemspider.com/Chemical-Structure.9286845.html (accessed 21:34, 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) = 11.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.33 (Adapted Stein & Brown method) Melting Pt (deg C): 127.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-009 (Modified Grain method) Subcooled liquid VP: 3.09E-008 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): 3.483e-006 log Kow used: 11.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0335e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-003 atm-m3/mole Group Method: 1.23E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.185E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.21 (KowWin est) Log Kaw used: -0.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8335 Biowin2 (Non-Linear Model) : 0.6374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8162 (weeks ) Biowin4 (Primary Survey Model) : 3.6970 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4428 Biowin6 (MITI Non-Linear Model): 0.4197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1301 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): 4.12E-006 Pa (3.09E-008 mm Hg) Log Koa (Koawin est ): 11.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.728 Octanol/air (Koa) model: 0.218 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.0321 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 103.6321 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.337 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.239 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.138E+006 Log Koc: 6.056 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: 11.21 (estimated) Volatilization from Water: Henry LC: 0.00447 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.247 hours Half-Life from Model Lake : 188.1 hours (7.838 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 0.0424 1.18 1000 Water 3.71 360 1000 Soil 28.7 720 1000 Sediment 67.5 3.24e+003 0 Persistence Time: 1.26e+003 hr
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