- 5 of 5 defined stereocentres
Methyl (16alpha,17alpha)-11,17-dihydroxyyohimban-16-carboxylate
COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3c4c(c5ccc(cc5[nH]4)O)CCN3C2)O
InChI=1S/C21H26N2O4/c1-27-21(26)19-15-9-17-20-14(13-4-3-12(24)8-16(13)22-20)6-7-23(17)10-11(15)2-5-18(19)25/h3-4,8,11,15,17-19,22,24-25H,2,5-7,9-10H2,1H3/t11-,15-,17-,18-,19+/m0/s1
MIUYYRGOYGWVDO-JHZUCGOESA-N
CSID:159837, http://www.chemspider.com/Chemical-Structure.159837.html (accessed 07:02, Apr 20, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.79 (Adapted Stein & Brown method) Melting Pt (deg C): 229.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-014 (Modified Grain method) Subcooled liquid VP: 1.38E-011 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): 7311 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7390.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.807E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -18.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8693 Biowin2 (Non-Linear Model) : 0.9010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4074 (weeks-months) Biowin4 (Primary Survey Model) : 3.3548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2023 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7503 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): 1.84E-009 Pa (1.38E-011 mm Hg) Log Koa (Koawin est ): 20.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+003 Octanol/air (Koa) model: 8.47E+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 = 273.8479 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.122 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.335E+004 Log Koc: 4.368 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.555 (BCF = 3.589) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 3.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.731E+017 hours (1.555E+016 days) Half-Life from Model Lake : 4.071E+018 hours (1.696E+017 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 3.23e-009 0.937 1000 Water 30.3 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
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