Try beta.chemspider
- 5 of 5 defined stereocentres
(6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-{[(2R)-5-phenyl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1-phenanthridinyl acetate
C[C@H]1[C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3OC(=O)C)O[C@H](C)CCCc4ccccc4)N1)O
InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3/t17-,18+,21-,23+,24-/m1/s1
FFVXQGMUHIJQAO-BFKQJKLPSA-N
CSID:4514867, http://www.chemspider.com/Chemical-Structure.4514867.html (accessed 18:38, Apr 24, 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) = 6.07 Log Kow (Exper. database match) = 5.70 Exper. Ref: Sangster (1993) Log Kow (Exper. database match) = 5.74 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.29 (Adapted Stein & Brown method) Melting Pt (deg C): 233.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-014 (Modified Grain method) Subcooled liquid VP: 7.54E-012 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): 0.02236 log Kow used: 5.74 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (exp database) Log Kaw used: -11.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0077 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2116 (months ) Biowin4 (Primary Survey Model) : 3.4114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0907 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2064 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): 1.01E-009 Pa (7.54E-012 mm Hg) Log Koa (Koawin est ): 17.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E+003 Octanol/air (Koa) model: 1.03E+005 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 = 262.2960 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.360 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.756E+004 Log Koc: 4.440 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-001 L/mol-sec Kb Half-Life at pH 8: 12.257 days Kb Half-Life at pH 7: 122.569 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.720 (BCF = 5246) log Kow used: 5.74 (expkow database) Volatilization from Water: Henry LC: 3.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.827E+010 hours (1.595E+009 days) Half-Life from Model Lake : 4.175E+011 hours (1.74E+010 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.00738 0.979 1000 Water 3.65 1.44e+003 1000 Soil 48.1 2.88e+003 1000 Sediment 48.2 1.3e+004 0 Persistence Time: 3.87e+003 hr
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