Try beta.chemspider
- 7 of 7 defined stereocentres
(6aS,7aR,11aR,11bS,13aR)-6a-Hydroxy-1,1,11a-trimethyl-8-methylene-9-{(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-6a,7,7a,8,11,11a,11b,12,13,13a-decahydrobenzo[1,2]azuleno[6,5-c]oxepin -3(1H)-one
CC1=CC[C@@H](OC1=O)[C@H](C)C2=CC[C@]3([C@@H]4CC[C@@H]5C(=C[C@]4(C[C@H]3C2=C)O)C=CC(=O)OC5(C)C)C
InChI=1S/C30H38O5/c1-17-7-10-24(34-27(17)32)19(3)21-13-14-29(6)23(18(21)2)16-30(33)15-20-8-12-26(31)35-28(4,5)22(20)9-11-25(29)30/h7-8,12-13,15,19,22-25,33H,2,9-11,14,16H2,1,3-6H3/t19-,22-,23+,24-,25+,29-,30-/m1/s1
HPMBMZUDXWXFOU-QSISBBOKSA-N
CSID:9780138, http://www.chemspider.com/Chemical-Structure.9780138.html (accessed 06:19, Jun 18, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.19 (Adapted Stein & Brown method) Melting Pt (deg C): 264.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-016 (Modified Grain method) Subcooled liquid VP: 6.51E-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): 0.4346 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.071369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.232E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -8.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3163 Biowin2 (Non-Linear Model) : 0.3103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7855 (months ) Biowin4 (Primary Survey Model) : 3.1548 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3216 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3435 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): 8.68E-012 Pa (6.51E-014 mm Hg) Log Koa (Koawin est ): 13.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+005 Octanol/air (Koa) model: 4.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.8115 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.463 Min Ozone Reaction: OVERALL Ozone Rate Constant = 112.658752 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.648 Min 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 : 1.521E+005 Log Koc: 5.182 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 = 2.783 (BCF = 607.4) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 4.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.588E+007 hours (1.078E+006 days) Half-Life from Model Lake : 2.823E+008 hours (1.176E+007 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.00489 0.188 1000 Water 11.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 12.2 1.3e+004 0 Persistence Time: 1.83e+003 hr
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