- 1 of 1 defined stereocentres
N-[(1S)-2-Cyclohexyl-1-(2-pyridinyl)ethyl]-5-methyl-1,3-benzoxazol-2-amine
Cc1ccc2c(c1)nc(o2)N[C@@H](CC3CCCCC3)c4ccccn4
InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)/t18-/m0/s1
RVXKHAITGKBBAC-SFHVURJKSA-N
CSID:64539, http://www.chemspider.com/Chemical-Structure.64539.html (accessed 15:17, Mar 28, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.56 (Adapted Stein & Brown method) Melting Pt (deg C): 192.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-009 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 1.354 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.930E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -11.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2542 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0339 (months ) Biowin4 (Primary Survey Model) : 3.1681 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2273 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3420 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): 4.51E-005 Pa (3.38E-007 mm Hg) Log Koa (Koawin est ): 17.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0666 Octanol/air (Koa) model: 2.45E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.6839 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.063E+007 Log Koc: 7.027 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 = 3.851 (BCF = 7102) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.389E+009 hours (2.245E+008 days) Half-Life from Model Lake : 5.878E+010 hours (2.449E+009 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 2.34e-006 1.95 1000 Water 2.63 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 45.5 1.3e+004 0 Persistence Time: 5.07e+003 hr
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