Try beta.chemspider
- Double-bond stereo
- 5 of 8 defined stereocentres
(3S,3aR,6R,6aR,7E,15aR)-6,11,12-Trihydroxy-3-isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,6,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione
O=C1N[C@H]([C@@H]3\C(=C(/[C@H](O)[C@@H]2\C=C(/C)CCC(O)C(O)C(OC)CC(=O)[C@]123)C)C)CC(C)C
InChI=1S/C25H39NO6/c1-12(2)9-17-21-14(4)15(5)22(29)16-10-13(3)7-8-18(27)23(30)19(32-6)11-20(28)25(16,21)24(31)26-17/h10,12,16-19,21-23,27,29-30H,7-9,11H2,1-6H3,(H,26,31)/b13-10+/t16-,17-,18?,19?,21-,22-,23?,25+/m0/s1
SEJALNVFDONJGO-GXVMMTHKSA-N
CSID:9571651, http://www.chemspider.com/Chemical-Structure.9571651.html (accessed 00:05, Jul 6, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.14 (Adapted Stein & Brown method) Melting Pt (deg C): 280.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-019 (Modified Grain method) Subcooled liquid VP: 2.3E-016 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): 21.89 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6182e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.215E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -17.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6954 Biowin2 (Non-Linear Model) : 0.0504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3881 (weeks-months) Biowin4 (Primary Survey Model) : 3.6075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3252 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0916 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): 3.07E-014 Pa (2.3E-016 mm Hg) Log Koa (Koawin est ): 19.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+007 Octanol/air (Koa) model: 3.77E+006 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 = 320.2431 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.048 Min Ozone Reaction: OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.124 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 : 123.5 Log Koc: 2.091 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 = 0.955 (BCF = 9.017) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 2.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.517E+015 hours (2.299E+014 days) Half-Life from Model Lake : 6.019E+016 hours (2.508E+015 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.00517 0.139 1000 Water 25.3 900 1000 Soil 74.5 1.8e+003 1000 Sediment 0.118 8.1e+003 0 Persistence Time: 1.01e+003 hr
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