Try beta.chemspider
- 9 of 9 defined stereocentres
(3R,3aR,3bR,8R,9R,10aR,12aR,12bR,13aS)-8,9-Dihydroxy-3b,10,10-trimethyl-3-(4-methyl-3-penten-1-yl)-2-oxo-3,3a,3b,4,7,8,9,10,10a,11,12,12a,13,13a-tetradecahydrobenzo[4',5']cyclohepta[1',2':4,5]indeno[2 ,1-b]furan-12b(2H)-carbaldehyde
O=C4O[C@H]5C[C@]3(C=O)[C@](C\C=C2\C=C1\C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC[C@H]23)([C@H]5[C@H]4CC\C=C(/C)C)C
InChI=1S/C30H42O5/c1-17(2)7-6-8-20-25-24(35-27(20)34)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(33)28(21,3)4/h7,11,13,16,20-26,32-33H,6,8-10,12,14-15H2,1-5H3/t20-,21-,22-,23-,24+,25+,26+,29-,30-/m1/s1
SKMJFLCULWXBDN-UHBAVIIOSA-N
CSID:8633377, http://www.chemspider.com/Chemical-Structure.8633377.html (accessed 20:36, Apr 24, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.71 (Adapted Stein & Brown method) Melting Pt (deg C): 264.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-017 (Modified Grain method) Subcooled liquid VP: 1.59E-014 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): 0.3996 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.024E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -9.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7422 Biowin2 (Non-Linear Model) : 0.9888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9787 (months ) Biowin4 (Primary Survey Model) : 3.3755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8617 Biowin6 (MITI Non-Linear Model): 0.1551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4970 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): 2.12E-012 Pa (1.59E-014 mm Hg) Log Koa (Koawin est ): 13.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+006 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 416.0377 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.511 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1043.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.582 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 : 6713 Log Koc: 3.827 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 = 2.333 (BCF = 215.4) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 5.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.478E+008 hours (1.033E+007 days) Half-Life from Model Lake : 2.704E+009 hours (1.127E+008 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.000735 0.0253 1000 Water 13.6 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 3.52 1.3e+004 0 Persistence Time: 1.65e+003 hr
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