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- 1 of 1 defined stereocentres
1-[(1R)-1-(4-Methoxyphenyl)-2-(methylamino)ethyl]cyclohexanol
CNC[C@@H](c1ccc(cc1)OC)C2(CCCCC2)O
InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3/t15-/m0/s1
MKAFOJAJJMUXLW-HNNXBMFYSA-N
CSID:7992474, http://www.chemspider.com/Chemical-Structure.7992474.html (accessed 01:15, Apr 24, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.61 (Adapted Stein & Brown method) Melting Pt (deg C): 120.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-007 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 485.2 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4198.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-012 atm-m3/mole Group Method: 4.06E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.821E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -9.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7786 Biowin2 (Non-Linear Model) : 0.8147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2965 (weeks-months) Biowin4 (Primary Survey Model) : 3.3662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3967 Biowin6 (MITI Non-Linear Model): 0.2233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3391 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): 0.000303 Pa (2.27E-006 mm Hg) Log Koa (Koawin est ): 12.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00991 Octanol/air (Koa) model: 0.759 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.442 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.8335 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1261 Log Koc: 3.101 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 = 1.663 (BCF = 46.07) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 4.06E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.34E+008 hours (9.751E+006 days) Half-Life from Model Lake : 2.553E+009 hours (1.064E+008 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 4.33e-005 2.07 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.336 8.1e+003 0 Persistence Time: 1.79e+003 hr
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