- 3 of 3 defined stereocentres
1-[(1R,9S,13S)-4-Hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-13-yl]-3-octanone
CCCCCC(=O)CC[C@@]1([C@@H]2Cc3ccc(cc3[C@]1(CCN2C)C)O)C
InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23+/m0/s1
UDNUCVYCLQJJBY-YTFSRNRJSA-N
CSID:65150, http://www.chemspider.com/Chemical-Structure.65150.html (accessed 13:51, Apr 19, 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): 456.96 (Adapted Stein & Brown method) Melting Pt (deg C): 192.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.57E-011 (Modified Grain method) Subcooled liquid VP: 3.76E-009 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): 0.5057 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28378 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.112E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -8.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2782 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1658 (months ) Biowin4 (Primary Survey Model) : 3.1133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3661 Biowin6 (MITI Non-Linear Model): 0.0642 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1876 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): 5.01E-007 Pa (3.76E-009 mm Hg) Log Koa (Koawin est ): 13.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98 Octanol/air (Koa) model: 6.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 338.4442 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.754 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6525 Log Koc: 3.815 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 = 2.945 (BCF = 880.8) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 5.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.154E+007 hours (8.974E+005 days) Half-Life from Model Lake : 2.35E+008 hours (9.79E+006 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 0.0134 0.72 1000 Water 9.85 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 2.15e+003 hr
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