Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
(2E,10E,13R)-3,11,15-Trimethyl-7-methylene-2,10,14-hexadecatriene-1,6,13-triol
OC\C=C(/C)CCC(O)C(=C)CC\C=C(/C)C[C@@H](O)/C=C(\C)C
InChI=1S/C20H34O3/c1-15(2)13-19(22)14-17(4)7-6-8-18(5)20(23)10-9-16(3)11-12-21/h7,11,13,19-23H,5-6,8-10,12,14H2,1-4H3/b16-11+,17-7+/t19-,20?/m0/s1
DMYRJIPUYNBFRS-IYXDNUOGSA-N
CSID:10480942, http://www.chemspider.com/Chemical-Structure.10480942.html (accessed 03:40, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.48 (Adapted Stein & Brown method) Melting Pt (deg C): 132.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-010 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.1922 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.495 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]: 3.091E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -4.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0702 Biowin2 (Non-Linear Model) : 0.8560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9664 (weeks ) Biowin4 (Primary Survey Model) : 3.7708 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4639 Biowin6 (MITI Non-Linear Model): 0.2361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3727 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): 2.24E-007 Pa (1.68E-009 mm Hg) Log Koa (Koawin est ): 9.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.4 Octanol/air (Koa) model: 0.0023 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 339.0447 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.714 Min Ozone Reaction: OVERALL Ozone Rate Constant = 130.199997 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.675 Min Reaction With Nitrate Radicals May Be Important! 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 : 2014 Log Koc: 3.304 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 = 3.513 (BCF = 3261) log Kow used: 5.47 (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: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.011 0.165 1000 Water 12.8 360 1000 Soil 48.7 720 1000 Sediment 38.4 3.24e+003 0 Persistence Time: 715 hr
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