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ChemSpider 2D Image | 2-({(2S)-2-[Hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4,6-bis(2-methyl-2-propanyl)phenol | C32H41NO2

2-({(2S)-2-[Hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC32H41NO2
  • Average mass471.673 Da
  • Monoisotopic mass471.313721 Da
  • ChemSpider ID9549768
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-({(2S)-2-[Hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-({(2S)-2-[Hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-({(2S)-2-[Hydroxy(diphényl)méthyl]-1-pyrrolidinyl}méthyl)-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2-Pyrrolidinemethanol, 1-[[3,5-bis(1,1-dimethylethyl)-2-hydroxyphenyl]methyl]-α,α-diphenyl-, (2S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 566.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 251.9±27.4 °C
Index of Refraction: 1.588
Molar Refractivity: 144.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.94
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 444.63
ACD/KOC (pH 5.5): 382.66
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 7151.46
ACD/KOC (pH 7.4): 6154.80
Polar Surface Area: 44 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 429.6±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) =  8.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.36E-012 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):  0.004078
       log Kow used: 8.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034654 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 :   5.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.508E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.21  (KowWin est)
  Log Kaw used:  -13.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1379
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3660  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4684  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3919
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6749
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 21.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  1.94E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.3677 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.898E+007
      Log Koc:  7.462 

 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 = 2.699 (BCF = 500.2)
       log Kow used: 8.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+012  hours   (1.053E+011 days)
    Half-Life from Model Lake : 2.758E+013  hours   (1.149E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000457        1.57         1000       
   Water     0.601           4.32e+003    1000       
   Soil      51.8            8.64e+003    1000       
   Sediment  47.6            3.89e+004    0          
     Persistence Time: 1.46e+004 hr




                    

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