Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2R)-3-{[(2E,6E,10E)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-yl]oxy}-1,2-propanediol
O[C@H](CO)COC/C=C(/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
InChI=1S/C23H40O3/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-26-18-23(25)17-24/h9,11,13,15,23-25H,6-8,10,12,14,16-18H2,1-5H3/b20-11+,21-13+,22-15+/t23-/m1/s1
DOQOVRQWQQJATN-IGQSPZABSA-N
CSID:9756141, http://www.chemspider.com/Chemical-Structure.9756141.html (accessed 12:55, 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) = 7.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.07 (Adapted Stein & Brown method) Melting Pt (deg C): 141.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.001809 log Kow used: 7.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-007 atm-m3/mole Group Method: 1.54E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.063E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.55 (KowWin est) Log Kaw used: -4.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5441 Biowin2 (Non-Linear Model) : 0.0335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7048 (weeks-months) Biowin4 (Primary Survey Model) : 3.5709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3722 Biowin6 (MITI Non-Linear Model): 0.1071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2205 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): 1.56E-007 Pa (1.17E-009 mm Hg) Log Koa (Koawin est ): 12.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.2 Octanol/air (Koa) model: 0.414 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 382.4516 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.136 Min Ozone Reaction: OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.594 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 : 767 Log Koc: 2.885 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 = 4.059 (BCF = 1.145e+004) log Kow used: 7.55 (estimated) Volatilization from Water: Henry LC: 5.14E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2177 hours (90.7 days) Half-Life from Model Lake : 2.391E+004 hours (996.2 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00201 0.129 1000 Water 1.97 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight