ChemSpider 2D Image | 4-({[(3S,6S)-6-(Diphenylmethyl)tetrahydro-2H-pyran-3-yl]amino}methyl)phenol | C25H27NO2

4-({[(3S,6S)-6-(Diphenylmethyl)tetrahydro-2H-pyran-3-yl]amino}methyl)phenol

  • Molecular FormulaC25H27NO2
  • Average mass373.487 Da
  • Monoisotopic mass373.204193 Da
  • ChemSpider ID9720029
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-({[(3S,6S)-6-(Diphenylmethyl)tetrahydro-2H-pyran-3-yl]amino}methyl)phenol [ACD/IUPAC Name]
4-({[(3S,6S)-6-(Diphenylmethyl)tetrahydro-2H-pyran-3-yl]amino}methyl)phenol [German] [ACD/IUPAC Name]
4-({[(3S,6S)-6-(Diphénylméthyl)tétrahydro-2H-pyran-3-yl]amino}méthyl)phénol [French] [ACD/IUPAC Name]
D-161 [Wiki]
Phenol, 4-[[[(3S,6S)-6-(diphenylmethyl)tetrahydro-2H-pyran-3-yl]amino]methyl]- [ACD/Index Name]
CHEMBL211077
cis-(3S,6S)-(6-benzhydryl-tetrahydropyran-3-yl)-(4-hydroxy-benzyl)-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 284.2±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 3.06
ACD/KOC (pH 5.5): 10.93
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 53.35
ACD/KOC (pH 7.4): 190.32
Polar Surface Area: 41 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 317.6±5.0 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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  13.19
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1772 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -13.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8029
   Biowin2 (Non-Linear Model)     :   0.6152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1664
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4327
 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):  4.16E-007 Pa (3.12E-009 mm Hg)
  Log Koa (Koawin est  ): 17.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21 
       Octanol/air (Koa) model:  2.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.4758 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.783E+006
      Log Koc:  6.445 

 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 = 3.012 (BCF = 1028)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.15E+011  hours   (2.562E+010 days)
    Half-Life from Model Lake : 6.709E+012  hours   (2.795E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       4.73e-006       1.12         1000       
   Water     8.94            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

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