Try beta.chemspider
- 2 of 2 defined stereocentres
4-[(1R,2S)-2-(4-Benzyl-1-piperidinyl)-1-hydroxypropyl]phenol
C[C@@H]([C@@H](c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
UYNVMODNBIQBMV-KKSFZXQISA-N
CSID:5036420, http://www.chemspider.com/Chemical-Structure.5036420.html (accessed 22:53, Apr 23, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.36 (Adapted Stein & Brown method) Melting Pt (deg C): 186.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-010 (Modified Grain method) MP (exp database): 114 deg C Subcooled liquid VP: 4.5E-009 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): 157.2 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 904.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.624E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -13.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8446 Biowin2 (Non-Linear Model) : 0.6381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3887 (weeks-months) Biowin4 (Primary Survey Model) : 3.1957 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0660 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4407 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): 6E-007 Pa (4.5E-009 mm Hg) Log Koa (Koawin est ): 16.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5 Octanol/air (Koa) model: 2.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.8939 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.24E+004 Log Koc: 4.916 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 = 1.653 (BCF = 45) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 2.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.823E+011 hours (2.01E+010 days) Half-Life from Model Lake : 5.261E+012 hours (2.192E+011 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 6.17e-007 1.5 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 2.07 8.1e+003 0 Persistence Time: 1.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight