Try beta.chemspider
- 6 of 9 defined stereocentres
[(1R,5bS,11aS,13R,13aS,13bS)-13-Acetoxy-1-hydroxy-8,8,11a,13a-tetramethyl-1,5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-5b(3H)-yl]methyl acetate
CC(=O)OC[C@@]12CCC3[C@@](C1C[C@H]([C@]4(C2CC=C5[C@@H]4[C@@H](OC5)O)C)OC(=O)C)(CCCC3(C)C)C
InChI=1S/C29H44O6/c1-17(30)34-16-29-13-10-20-26(3,4)11-7-12-27(20,5)22(29)14-23(35-18(2)31)28(6)21(29)9-8-19-15-33-25(32)24(19)28/h8,20-25,32H,7,9-16H2,1-6H3/t20?,21?,22?,23-,24-,25-,27+,28-,29-/m1/s1
RYAKMXYURBKSKR-OOWAXCPLSA-N
CSID:10481540, http://www.chemspider.com/Chemical-Structure.10481540.html (accessed 00:22, Jun 2, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.34 (Adapted Stein & Brown method) Melting Pt (deg C): 213.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-010 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): 0.301 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.948E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -10.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0611 Biowin2 (Non-Linear Model) : 0.0069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7025 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1066 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6694 Biowin6 (MITI Non-Linear Model): 0.0754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5300 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): 1.84E-008 Pa (1.38E-010 mm Hg) Log Koa (Koawin est ): 14.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 163 Octanol/air (Koa) model: 125 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 = 152.9147 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 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 : 8328 Log Koc: 3.921 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.010E-002 L/mol-sec Kb Half-Life at pH 8: 114.430 days Kb Half-Life at pH 7: 3.133 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.869 (BCF = 740.4) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 2.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.193E+008 hours (2.58E+007 days) Half-Life from Model Lake : 6.756E+009 hours (2.815E+008 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00375 0.463 1000 Water 5.13 4.32e+003 1000 Soil 83.9 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 5.33e+003 hr
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