ChemSpider 2D Image | 2,6-di-tert-butyl-4-[(2-hydroxyphenyl)(morpholin-4-yl)methyl]phenol | C25H35NO3

2,6-di-tert-butyl-4-[(2-hydroxyphenyl)(morpholin-4-yl)methyl]phenol

  • Molecular FormulaC25H35NO3
  • Average mass397.550 Da
  • Monoisotopic mass397.261688 Da
  • ChemSpider ID2145662

More details:

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

2,6-di-tert-butyl-4-[(2-hydroxyphenyl)(morpholin-4-yl)methyl]phenol
4-[(2-Hydroxyphenyl)(4-morpholinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-[(2-Hydroxyphenyl)(4-morpholinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-[(2-Hydroxyphényl)(4-morpholinyl)méthyl]-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[(2-hydroxyphenyl)-4-morpholinylmethyl]- [ACD/Index Name]
127704-27-2 [RN]
2,6-di-tert-butyl-4-[(2-hydroxyphenyl)(4-morpholinyl)methyl]phenol
2,6-ditert-butyl-4-[(2-hydroxyphenyl)-morpholin-4-ylmethyl]phenol
2,6-Di-tert-butyl-4-[(2-hydroxy-phenyl)-morpholin-4-yl-methyl]-phenol

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

BIM-0034278.P001 [DBID]
CBMicro_034533 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 465.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 235.3±27.3 °C
    Index of Refraction: 1.566
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 2746.48
    ACD/KOC (pH 5.5): 8722.00
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4497.77
    ACD/KOC (pH 7.4): 14283.57
    Polar Surface Area: 53 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 360.9±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.73E-010 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):  6.562
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.278 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 :   1.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.580E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -14.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1306
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7489  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1694
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5000
 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):  8.97E-008 Pa (6.73E-010 mm Hg)
  Log Koa (Koawin est  ): 19.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.4 
       Octanol/air (Koa) model:  5.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7074 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.457E+006
      Log Koc:  6.164 

 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 = 2.702 (BCF = 503.4)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.893E+012  hours   (4.122E+011 days)
    Half-Life from Model Lake : 1.079E+014  hours   (4.497E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       3.12e-007       1.19         1000       
   Water     2.9             4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  14.1            3.89e+004    0          
     Persistence Time: 9.47e+003 hr

    Click to predict properties on the Chemicalize site


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