Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
Methyl (1R,2R,3S,6S,7S)-3-[(2E)-1-acetoxy-5-hydroxy-6-methyl-2,6-heptadien-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
CC(=C)C(C/C=C(/COC(=O)C)\[C@H]1CC[C@]2(C[C@@]([C@@H]1C(=O)OC)(CC[C@@H]2O)O)C)O
InChI=1S/C23H36O7/c1-14(2)18(25)7-6-16(12-30-15(3)24)17-8-10-22(4)13-23(28,11-9-19(22)26)20(17)21(27)29-5/h6,17-20,25-26,28H,1,7-13H2,2-5H3/b16-6-/t17-,18?,19+,20+,22+,23-/m1/s1
XXCNRYRAZQDXFI-HUZAWSHDSA-N
CSID:10025692, http://www.chemspider.com/Chemical-Structure.10025692.html (accessed 07:16, Apr 29, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.74 (Adapted Stein & Brown method) Melting Pt (deg C): 189.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-013 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 2.47 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 949.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.318E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -10.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8434 Biowin2 (Non-Linear Model) : 0.9807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4371 (weeks-months) Biowin4 (Primary Survey Model) : 3.6452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7985 Biowin6 (MITI Non-Linear Model): 0.4219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3576 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): 4.13E-009 Pa (3.1E-011 mm Hg) Log Koa (Koawin est ): 14.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 726 Octanol/air (Koa) model: 27.9 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 = 179.2667 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.716 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 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 : 236.8 Log Koc: 2.374 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.566E-001 L/mol-sec Kb Half-Life at pH 8: 22.495 days Kb Half-Life at pH 7: 224.948 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.951 (BCF = 89.42) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 5.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+009 hours (8.462E+007 days) Half-Life from Model Lake : 2.216E+010 hours (9.231E+008 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.0171 0.434 1000 Water 17.4 900 1000 Soil 81.5 1.8e+003 1000 Sediment 1.09 8.1e+003 0 Persistence Time: 1.11e+003 hr
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