Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,2S)-2-(Cyclohexylamino)-1,2-diphenylethanol
c1ccc(cc1)[C@@H]([C@@H](c2ccccc2)O)NC3CCCCC3
InChI=1S/C20H25NO/c22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-18-14-8-3-9-15-18/h1-2,4-7,10-13,18-22H,3,8-9,14-15H2/t19-,20+/m0/s1
AUJFQSIAONFRDP-VQTJNVASSA-N
CSID:2038749, http://www.chemspider.com/Chemical-Structure.2038749.html (accessed 14:40, Jun 16, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.05 (Adapted Stein & Brown method) Melting Pt (deg C): 148.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-009 (Modified Grain method) Subcooled liquid VP: 6.23E-008 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): 23.61 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 144.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.763E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -9.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1756 Biowin2 (Non-Linear Model) : 0.9904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7747 (weeks ) Biowin4 (Primary Survey Model) : 3.6040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2014 Biowin6 (MITI Non-Linear Model): 0.0756 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1338 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): 8.31E-006 Pa (6.23E-008 mm Hg) Log Koa (Koawin est ): 13.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.361 Octanol/air (Koa) model: 15.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2962 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8385 Log Koc: 3.924 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 = 2.032 (BCF = 107.6) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 9.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+008 hours (4.381E+006 days) Half-Life from Model Lake : 1.147E+009 hours (4.78E+007 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.00261 1.87 1000 Water 15.1 360 1000 Soil 80.3 720 1000 Sediment 4.54 3.24e+003 0 Persistence Time: 809 hr
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