Try beta.chemspider
- 2 of 3 defined stereocentres
1-Cyclopentyl-5-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-13-yl]-3-pentanone
C[C@]12CCN([C@H](C1(C)CCC(=O)CCC3CCCC3)Cc4c2cc(cc4)O)C
InChI=1S/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/t23-,24+,25?/m0/s1
LOYWOYCPSWPKFH-ZXABPTRBSA-N
CSID:2314547, http://www.chemspider.com/Chemical-Structure.2314547.html (accessed 14:57, May 21, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.27 (Adapted Stein & Brown method) Melting Pt (deg C): 205.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96E-012 (Modified Grain method) Subcooled liquid VP: 5.63E-010 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): 0.07326 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10641 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 : 3.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.795E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -8.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1574 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8100 (months ) Biowin4 (Primary Survey Model) : 2.8067 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2807 Biowin6 (MITI Non-Linear Model): 0.0295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2829 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): 7.51E-008 Pa (5.63E-010 mm Hg) Log Koa (Koawin est ): 14.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40 Octanol/air (Koa) model: 50.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 341.6429 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.541 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.268E+004 Log Koc: 4.356 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 = 3.558 (BCF = 3614) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 3.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.874E+007 hours (1.197E+006 days) Half-Life from Model Lake : 3.135E+008 hours (1.306E+007 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.0106 0.713 1000 Water 5.16 1.44e+003 1000 Soil 48 2.88e+003 1000 Sediment 46.8 1.3e+004 0 Persistence Time: 3.03e+003 hr
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