Try beta.chemspider
9-Hydroxy-6-methyl-3-[(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)OC(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
FFVXQGMUHIJQAO-UHFFFAOYSA-N
CSID:21235445, http://www.chemspider.com/Chemical-Structure.21235445.html (accessed 13:53, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.89 (Adapted Stein & Brown method) Melting Pt (deg C): 231.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-014 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 4.616 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.370E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -10.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8614 Biowin2 (Non-Linear Model) : 0.8858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4953 (weeks-months) Biowin4 (Primary Survey Model) : 3.5447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1061 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0219 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): 1.48E-009 Pa (1.11E-011 mm Hg) Log Koa (Koawin est ): 14.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+003 Octanol/air (Koa) model: 156 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 = 422.0310 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.248 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.187500 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.302 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 : 1.971E+004 Log Koc: 4.295 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.567E-001 L/mol-sec Kb Half-Life at pH 8: 51.178 days Kb Half-Life at pH 7: 1.401 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.542 (BCF = 348) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 6.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.963E+009 hours (8.178E+007 days) Half-Life from Model Lake : 2.141E+010 hours (8.921E+008 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.0215 0.546 1000 Water 16.1 900 1000 Soil 77.7 1.8e+003 1000 Sediment 6.19 8.1e+003 0 Persistence Time: 1.16e+003 hr
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