ChemSpider 2D Image | 3-[(3R,4R)-1-(3-Hydroxy-3-phenylpropyl)-3,4-dimethyl-4-piperidinyl]phenol | C22H29NO2

3-[(3R,4R)-1-(3-Hydroxy-3-phenylpropyl)-3,4-dimethyl-4-piperidinyl]phenol

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID8150057
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

1-Piperidinepropanol, 4-(3-hydroxyphenyl)-3,4-dimethyl-α-phenyl-, (3R,4R)- [ACD/Index Name]
3-[(3R,4R)-1-(3-Hydroxy-3-phenylpropyl)-3,4-dimethyl-4-piperidinyl]phenol [German] [ACD/IUPAC Name]
3-[(3R,4R)-1-(3-Hydroxy-3-phenylpropyl)-3,4-dimethyl-4-piperidinyl]phenol [ACD/IUPAC Name]
3-[(3R,4R)-1-(3-Hydroxy-3-phénylpropyl)-3,4-diméthyl-4-pipéridinyl]phénol [French] [ACD/IUPAC Name]
3-[(3R,4R)-1-(3-hydroxy-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
3-[1-(3-Hydroxy-3-phenyl-propyl)-3,4-dimethyl-piperidin-4-yl]-phenol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 251.9±28.8 °C
Index of Refraction: 1.570
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 19.33
Polar Surface Area: 44 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 311.6±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  34.29
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.39 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]:  5.015E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -12.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5994
   Biowin2 (Non-Linear Model)     :   0.1265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2204  (months      )
   Biowin4 (Primary Survey Model) :   3.0905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1458
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3949
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 17.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  7.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.8297 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 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    :  1.274E+005
      Log Koc:  5.105 

 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 = 2.174 (BCF = 149.2)
       log Kow used: 4.58 (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:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       6.08e-006       1.35         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr




                    

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