Try beta.chemspider
- 5 of 6 defined stereocentres
2-[(3S,7aS,8S,10aR,10bS)-7,7a,10b-Trimethyl-8-{[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]methyl}-2,3,4a,5,7a,8,9,10,10a,10b-decahydro-1H-azuleno[5,4-b]pyran-3-yl]-2-propanol
OC(C)(C)[C@H]5OC1[C@@]([C@H]2[C@@](/C(=C\C1)C)([C@@H](CC2)Cc4c3ccccc3nc4C(\C=C)(C)C)C)(C)CC5
InChI=1S/C33H47NO2/c1-9-30(3,4)29-24(23-12-10-11-13-25(23)34-29)20-22-15-16-26-32(7)19-18-27(31(5,6)35)36-28(32)17-14-21(2)33(22,26)8/h9-14,22,26-28,34-35H,1,15-20H2,2-8H3/t22-,26-,27-,28?,32-,33-/m0/s1
AHUPTCAANZMABA-GQKVROJHSA-N
CSID:8498724, http://www.chemspider.com/Chemical-Structure.8498724.html (accessed 01:02, Jul 7, 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) = 8.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.77 (Adapted Stein & Brown method) Melting Pt (deg C): 247.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-015 (Modified Grain method) Subcooled liquid VP: 9.79E-013 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): 1.771e-005 log Kow used: 8.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0719e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.98 (KowWin est) Log Kaw used: -10.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5140 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1849 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4491 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3197 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5550 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): 1.31E-010 Pa (9.79E-013 mm Hg) Log Koa (Koawin est ): 19.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E+004 Octanol/air (Koa) model: 2.92E+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 = 399.9478 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.255 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 6.066E+006 Log Koc: 6.783 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 = 2.092 (BCF = 123.5) log Kow used: 8.98 (estimated) Volatilization from Water: Henry LC: 1.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.611E+008 hours (2.754E+007 days) Half-Life from Model Lake : 7.212E+009 hours (3.005E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00237 0.545 1000 Water 0.747 4.32e+003 1000 Soil 39.6 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.07e+004 hr
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