ChemSpider 2D Image | 2,6-Di-tert-butyl-4-[(4-methoxy-phenyl)-morpholin-4-yl-methyl]-phenol | C26H37NO3

2,6-Di-tert-butyl-4-[(4-methoxy-phenyl)-morpholin-4-yl-methyl]-phenol

  • Molecular FormulaC26H37NO3
  • Average mass411.577 Da
  • Monoisotopic mass411.277344 Da
  • ChemSpider ID2145726

More details:

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

2,6-Di-tert-butyl-4-[(4-methoxy-phenyl)-morpholin-4-yl-methyl]-phenol
4-[(4-Methoxyphenyl)(4-morpholinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-[(4-Methoxyphenyl)(4-morpholinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-[(4-Méthoxyphényl)(4-morpholinyl)méthyl]-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[(4-methoxyphenyl)-4-morpholinylmethyl]- [ACD/Index Name]
2,6-di-tert-butyl-4-[(4-methoxyphenyl)(4-morpholinyl)methyl]phenol
2,6-Di-tert-butyl-4-[(4-methoxyphenyl)(morpholin-4-yl)methyl]phenol
2,6-DITERT-BUTYL-4-[(4-METHOXYPHENYL)-MORPHOLIN-4-YLMETHYL]PHENOL
5813-21-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4530378/

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

BAS 01029848 [DBID]
BIM-0034326.P001 [DBID]
CBMicro_034362 [DBID]
EU-0071609 [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: 466.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 236.1±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 3374.30
ACD/KOC (pH 5.5): 8685.75
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9322.69
ACD/KOC (pH 7.4): 23997.45
Polar Surface Area: 42 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 386.5±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-011  (Modified Grain method)
    Subcooled liquid VP: 8.28E-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):  1.781
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8054 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 :   6.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -11.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1212
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6002  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0797
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4823
 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):  1.1E-006 Pa (8.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72 
       Octanol/air (Koa) model:  3.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1692 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.275E+005
      Log Koc:  5.798 

 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 = 3.134 (BCF = 1361)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+010  hours   (7.398E+008 days)
    Half-Life from Model Lake : 1.937E+011  hours   (8.07E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       1.18e-005       1.27         1000       
   Water     1.86            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  28.7            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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