Try beta.chemspider
- 11 of 11 defined stereocentres
(1R,3S,5aS,5bR,7aR,8R,11aR,11bS,13S,13aS,13bS)-8-Ethyl-1-hydroxy-3,5b,8,11a,13a-pentamethyl-9-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate
O=C5[C@@]([C@H]4[C@]([C@@H]3[C@@]([C@H]1[C@]([C@@H]2\C(=C/C1)[C@@H](O[C@H]2O)C)(C)[C@@H](OC(=O)C)C3)(C)CC4)(C)CC5)(CC)C
InChI=1S/C29H44O5/c1-8-26(4)19-11-13-28(6)20-10-9-18-16(2)33-25(32)24(18)29(20,7)23(34-17(3)30)15-21(28)27(19,5)14-12-22(26)31/h9,16,19-21,23-25,32H,8,10-15H2,1-7H3/t16-,19-,20-,21+,23-,24+,25+,26+,27-,28-,29+/m0/s1
AOYWFFBBJQDFKW-NNKWHUKGSA-N
CSID:8680041, http://www.chemspider.com/Chemical-Structure.8680041.html (accessed 00:56, May 17, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.30 (Adapted Stein & Brown method) Melting Pt (deg C): 223.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-013 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 1.454 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.286 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 : 5.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -10.617 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2208 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5752 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4644 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8938 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): 4.48E-009 Pa (3.36E-011 mm Hg) Log Koa (Koawin est ): 14.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 670 Octanol/air (Koa) model: 90.6 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 = 168.2416 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 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 : 5046 Log Koc: 3.703 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.345 (BCF = 221.1) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 5.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.154E+009 hours (8.974E+007 days) Half-Life from Model Lake : 2.35E+010 hours (9.79E+008 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.00421 0.451 1000 Water 6.3 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 2.37 3.89e+004 0 Persistence Time: 4.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight