- 2 of 3 defined stereocentres
(1R,9S)-10-(Cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-8-one
CC1[C@H]2C(=O)c3ccc(cc3[C@@]1(CCN2CC4CC4)C)O
InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1
HQBZLVPZOGIAIQ-ULHBIWDBSA-N
CSID:64515, http://www.chemspider.com/Chemical-Structure.64515.html (accessed 21:37, Nov 30, 2023)
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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.37 (Adapted Stein & Brown method) Melting Pt (deg C): 167.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-008 (Modified Grain method) Subcooled liquid VP: 1.34E-006 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): 42.54 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1081.1 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 : 6.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.981E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -9.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3451 Biowin2 (Non-Linear Model) : 0.0106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1355 (months ) Biowin4 (Primary Survey Model) : 3.0120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2190 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6653 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): 0.000179 Pa (1.34E-006 mm Hg) Log Koa (Koawin est ): 14.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0168 Octanol/air (Koa) model: 59.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.378 Mackay model : 0.573 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.2673 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.101E+004 Log Koc: 4.322 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 = 2.186 (BCF = 153.6) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 6.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.425E+008 hours (5.938E+006 days) Half-Life from Model Lake : 1.555E+009 hours (6.478E+007 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 5.02e-005 1.41 1000 Water 6.74 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 14.5 1.3e+004 0 Persistence Time: 3.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight