Try beta.chemspider
- 2 of 3 defined stereocentres
(1S,9R)-10-(Cyclopropylmethyl)-1-ethyl-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-8-one
CC[C@]12CCN([C@H](C1C)C(=O)c3c2cc(cc3)O)CC4CC4
InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12?,17-,19+/m1/s1
SEJUQQOPVAUETF-MKFRLIFGSA-N
CSID:559289, http://www.chemspider.com/Chemical-Structure.559289.html (accessed 02:02, May 10, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.97 (Adapted Stein & Brown method) Melting Pt (deg C): 173.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-008 (Modified Grain method) Subcooled liquid VP: 6.63E-007 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): 13.43 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 329.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.662E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -9.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3385 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1045 (months ) Biowin4 (Primary Survey Model) : 2.9918 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2267 Biowin6 (MITI Non-Linear Model): 0.0316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6393 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): 8.84E-005 Pa (6.63E-007 mm Hg) Log Koa (Koawin est ): 14.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0339 Octanol/air (Koa) model: 139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.551 Mackay model : 0.731 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.4161 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.173E+004 Log Koc: 4.620 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 = 2.565 (BCF = 367) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 9.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+008 hours (4.578E+006 days) Half-Life from Model Lake : 1.199E+009 hours (4.995E+007 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 8.15e-005 1.4 1000 Water 4.78 1.44e+003 1000 Soil 65.9 2.88e+003 1000 Sediment 29.3 1.3e+004 0 Persistence Time: 3.98e+003 hr
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