Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
(2E,5E,10E,13R)-3,7,11,15-Tetramethyl-2,5,10,14-hexadecatetraene-1,7,13-triol
O[C@H](CC(\C)=C\CCC(C)(O)\C=C\CC(\C)=C\CO)/C=C(\C)C
InChI=1S/C20H34O3/c1-16(2)14-19(22)15-18(4)9-7-12-20(5,23)11-6-8-17(3)10-13-21/h6,9-11,14,19,21-23H,7-8,12-13,15H2,1-5H3/b11-6+,17-10+,18-9+/t19-,20?/m0/s1
XVUHXGFVXWXCFD-AKURTTJNSA-N
CSID:10480943, http://www.chemspider.com/Chemical-Structure.10480943.html (accessed 03:57, Jul 4, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.07 (Adapted Stein & Brown method) Melting Pt (deg C): 145.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 2E-009 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): 0.2698 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.73 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 : 7.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.872E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -4.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7275 Biowin2 (Non-Linear Model) : 0.2576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5943 (weeks-months) Biowin4 (Primary Survey Model) : 3.4879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3720 Biowin6 (MITI Non-Linear Model): 0.1101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0340 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): 2.67E-007 Pa (2E-009 mm Hg) Log Koa (Koawin est ): 9.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 0.00155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.11 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 337.7987 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 345.3987 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.798 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 22.296 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 129.568756 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 130.137497 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.736 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.681 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1787 Log Koc: 3.252 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 = 3.381 (BCF = 2402) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 7.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1364 hours (56.82 days) Half-Life from Model Lake : 1.503E+004 hours (626.2 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00476 0.166 1000 Water 8.99 900 1000 Soil 52.3 1.8e+003 1000 Sediment 38.7 8.1e+003 0 Persistence Time: 1.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight