Try beta.chemspider
- 6 of 10 defined stereocentres
(3R,6R,6aS,10S,10aS,12bS)-10-(3-Furyl)-3-hydroxy-4,4,6a,10a,12b-pentamethyl-8-oxohexadecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate
CC(=O)O[C@@H]1CC2[C@](CC[C@H](C2(C)C)O)(C3[C@@]1(C45C(O4)C(=O)O[C@H]([C@@]5(CC3)C)c6ccoc6)C)C
InChI=1S/C28H38O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h9,12,14,17-22,30H,7-8,10-11,13H2,1-6H3/t17?,18?,19-,20-,21+,22?,25-,26+,27+,28?/m1/s1
IVHWWYNBMIROCV-AJIQNVKKSA-N
CSID:5140829, http://www.chemspider.com/Chemical-Structure.5140829.html (accessed 17:45, Jul 27, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.69 (Adapted Stein & Brown method) Melting Pt (deg C): 239.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-014 (Modified Grain method) Subcooled liquid VP: 3.11E-012 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): 1.238 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.706E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -11.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2440 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4949 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9561 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6309 Biowin6 (MITI Non-Linear Model): 0.0785 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7493 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): 4.15E-010 Pa (3.11E-012 mm Hg) Log Koa (Koawin est ): 15.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E+003 Octanol/air (Koa) model: 579 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 = 130.4322 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.984 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8100 Log Koc: 3.909 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 = 2.328 (BCF = 212.6) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 8.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466E+010 hours (6.108E+008 days) Half-Life from Model Lake : 1.599E+011 hours (6.664E+009 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0143 1.97 1000 Water 5.88 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 2.09 3.89e+004 0 Persistence Time: 5.13e+003 hr
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