Try beta.chemspider
- 6 of 6 defined stereocentres
2-[(2R,4bS,6aS,12bS,12cR,14aS)-4b-Hydroxy-12b,12c-dimethyl-3-oxo-3,4b,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanyl acetate
CC(=O)OC(C)(C)[C@@H]1C(=O)C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(c5c(c6ccccc6[nH]5)C4)C)O)C
InChI=1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1
OHPVFSRTGKOAHP-FPCGACKZSA-N
CSID:2339244, http://www.chemspider.com/Chemical-Structure.2339244.html (accessed 09:46, Apr 26, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.81 (Adapted Stein & Brown method) Melting Pt (deg C): 257.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-016 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 0.09087 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.997E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -15.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3272 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3295 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6734 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1263 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3147 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): 2.65E-011 Pa (1.99E-013 mm Hg) Log Koa (Koawin est ): 20.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+005 Octanol/air (Koa) model: 5.58E+007 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 = 316.1843 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.356 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 1.034E+004 Log Koc: 4.015 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec Kb Half-Life at pH 8: 174.013 days Kb Half-Life at pH 7: 4.764 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.942 (BCF = 875.7) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 5.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.214E+014 hours (9.224E+012 days) Half-Life from Model Lake : 2.415E+015 hours (1.006E+014 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 6.87e-005 0.786 1000 Water 3.32 4.32e+003 1000 Soil 87.9 8.64e+003 1000 Sediment 8.74 3.89e+004 0 Persistence Time: 8.85e+003 hr
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