Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2R,3R)-2-[(2S,4R,6E)-4,6-Dimethyl-6-octen-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoate
O=C\1O[C@H]([C@H](C[C@@H](C)CC(=C/C)/C)C)[C@H](OC(=O)\C=C\C(=C\[C@H](CCO)CO)C)/C=C/1
InChI=1S/C25H38O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-10,15,19-22,25-27H,11-14,16H2,1-5H3/b9-7+,17-6+,18-15+/t19-,20-,21-,22+,25+/m0/s1
OHRGHFXATDKGOV-FXYCKZMJSA-N
CSID:9434116, http://www.chemspider.com/Chemical-Structure.9434116.html (accessed 15:57, Jun 14, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.16 (Adapted Stein & Brown method) Melting Pt (deg C): 220.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-015 (Modified Grain method) Subcooled liquid VP: 6.58E-013 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): 0.1155 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.634E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -9.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2065 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8392 (weeks ) Biowin4 (Primary Survey Model) : 3.9376 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5882 Biowin6 (MITI Non-Linear Model): 0.2206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3176 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.77E-011 Pa (6.58E-013 mm Hg) Log Koa (Koawin est ): 14.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E+004 Octanol/air (Koa) model: 37.3 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 = 195.0383 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.658 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 78.360001 E-17 cm3/molecule-sec Half-Life = 0.015 Days (at 7E11 mol/cm3) Half-Life = 21.060 Min 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 : 601.3 Log Koc: 2.779 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 = 3.094 (BCF = 1242) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.909E+007 hours (3.712E+006 days) Half-Life from Model Lake : 9.719E+008 hours (4.05E+007 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.0234 0.277 1000 Water 18.9 360 1000 Soil 62.5 720 1000 Sediment 18.6 3.24e+003 0 Persistence Time: 560 hr
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