Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1S,4S,5R,8E,12R,13S,16R)-4,5,12-Trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
C[C@@H]1[C@H]2CC[C@]([C@@H](CC/C(=C/CC[C@@]([C@H](C2)OC1=O)(C)O)/C)O)(C)O
InChI=1S/C20H34O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,14-17,21,23-24H,5,7-12H2,1-4H3/b13-6+/t14-,15+,16-,17+,19+,20-/m1/s1
FZQSMOGFOFEWKN-PLYVUTQRSA-N
CSID:10269492, http://www.chemspider.com/Chemical-Structure.10269492.html (accessed 05:53, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.07 (Adapted Stein & Brown method) Melting Pt (deg C): 206.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-013 (Modified Grain method) Subcooled liquid VP: 1.65E-011 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): 3.766 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3796.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-010 atm-m3/mole Group Method: 1.28E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.440E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -8.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5438 Biowin2 (Non-Linear Model) : 0.4319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2917 (weeks-months) Biowin4 (Primary Survey Model) : 3.3878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4933 Biowin6 (MITI Non-Linear Model): 0.0984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6019 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): 2.2E-009 Pa (1.65E-011 mm Hg) Log Koa (Koawin est ): 11.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 0.151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.5191 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.831 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 253.9 Log Koc: 2.405 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 = 2.175 (BCF = 149.7) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 2.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.151E+006 hours (2.146E+005 days) Half-Life from Model Lake : 5.619E+007 hours (2.341E+006 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.02 0.462 1000 Water 17.5 900 1000 Soil 80.3 1.8e+003 1000 Sediment 2.19 8.1e+003 0 Persistence Time: 1.08e+003 hr
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