Try beta.chemspider
- 4 of 4 defined stereocentres
(2R,3R,4R,5S)-3,4-Bis(benzyloxy)-15-hexadecene-1,2,5-triol
O([C@@H]([C@H](OCc1ccccc1)[C@@H](O)CCCCCCCCC\C=C)[C@H](O)CO)Cc2ccccc2
InChI=1S/C30H44O5/c1-2-3-4-5-6-7-8-9-16-21-27(32)29(34-23-25-17-12-10-13-18-25)30(28(33)22-31)35-24-26-19-14-11-15-20-26/h2,10-15,17-20,27-33H,1,3-9,16,21-24H2/t27-,28+,29+,30+/m0/s1
BJFQFEVJHOJYME-MIPYOGIXSA-N
CSID:9617969, http://www.chemspider.com/Chemical-Structure.9617969.html (accessed 17:43, May 16, 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) = 7.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.64 (Adapted Stein & Brown method) Melting Pt (deg C): 258.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-017 (Modified Grain method) Subcooled liquid VP: 1.05E-014 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): 0.0002096 log Kow used: 7.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-013 atm-m3/mole Group Method: 8.10E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.037E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.77 (KowWin est) Log Kaw used: -11.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5545 Biowin2 (Non-Linear Model) : 0.0223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6347 (weeks-months) Biowin4 (Primary Survey Model) : 3.5271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0374 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4368 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): 1.4E-012 Pa (1.05E-014 mm Hg) Log Koa (Koawin est ): 18.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+006 Octanol/air (Koa) model: 2.1E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.6315 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.499E+004 Log Koc: 4.176 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 = 1.612 (BCF = 40.9) log Kow used: 7.77 (estimated) Volatilization from Water: Henry LC: 1.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.672E+009 hours (3.197E+008 days) Half-Life from Model Lake : 8.37E+010 hours (3.487E+009 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0267 1.95 1000 Water 1.91 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3.16e+003 hr
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