Found 2153 results

Search term: MF = 'C_{22}H_{29}NO_{2}'

ChemSpider 2D Image | 4-[(1R,2S)-3-(4-Benzyl-1-piperidinyl)-1-hydroxy-2-methylpropyl]phenol | C22H29NO2

4-[(1R,2S)-3-(4-Benzyl-1-piperidinyl)-1-hydroxy-2-methylpropyl]phenol

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID5037146
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperidinepropanol, α-(4-hydroxyphenyl)-β-methyl-4-(phenylmethyl)-, (αR,βS)- [ACD/Index Name]
4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol
4-[(1R,2S)-3-(4-Benzyl-1-piperidinyl)-1-hydroxy-2-methylpropyl]phenol [German] [ACD/IUPAC Name]
4-[(1R,2S)-3-(4-Benzyl-1-piperidinyl)-1-hydroxy-2-methylpropyl]phenol [ACD/IUPAC Name]
4-[(1R,2S)-3-(4-Benzyl-1-pipéridinyl)-1-hydroxy-2-méthylpropyl]phénol [French] [ACD/IUPAC Name]
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
(??r,??s)-??-(4-hydroxyphenyl)-??-methyl-4-(phenylmethyl)-1-piperidinepropanol
(aR,bS)-a-(4-Hydroxyphenyl)-b-methyl-4-(phenylmethyl)-1 -piperidinepropanol maleate
169197-01-7 [RN]
169274-78-6 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025226-01 [DBID]
Tocris-1594 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 512.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 258.5±27.4 °C
Index of Refraction: 1.587
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 3.88
ACD/KOC (pH 7.4): 24.80
Polar Surface Area: 44 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 304.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  31.84
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.09 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 :   2.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.658E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -12.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.5909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0583
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4147
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  8.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.3213 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.489E+005
      Log Koc:  5.173 

 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 = 2.203 (BCF = 159.5)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.72E+011  hours   (1.55E+010 days)
    Half-Life from Model Lake : 4.058E+012  hours   (1.691E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.11e-005       1.58         1000       
   Water     9.69            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.33            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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