ChemSpider 2D Image | 2,4-Di-tert-butyl-6-{[(E)-(4-hydroxyphenyl)methylene]amino}phenol | C21H27NO2

2,4-Di-tert-butyl-6-{[(E)-(4-hydroxyphenyl)methylene]amino}phenol

  • Molecular FormulaC21H27NO2
  • Average mass325.445 Da
  • Monoisotopic mass325.204193 Da
  • ChemSpider ID18302942

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Di-tert-butyl-6-{[(E)-(4-hydroxyphenyl)methylene]amino}phenol
2-[(E)-(4-Hydroxybenzyliden)amino]-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-[(E)-(4-Hydroxybenzylidene)amino]-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-[(E)-(4-Hydroxybenzylidène)amino]-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,4-bis(1,1-dimethylethyl)-6-[[(1E)-(4-hydroxyphenyl)methylene]amino]- [ACD/Index Name]
(E)-2,4-di-tert-butyl-6-((4-hydroxybenzylidene)amino)phenol
2,4-Ditert-butyl-6-([(E)-(4-hydroxyphenyl)methylidene]amino)phenol
2,4-ditert-butyl-6-[(4-hydroxybenzylidene)amino]phenol
2,4-di-tert-butyl-6-[(4-hydroxybenzylidene)amino]phenol
2,4-Di-tert-butyl-6-[(4-hydroxy-benzylidene)-amino]-phenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 481.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 319.5±18.0 °C
Index of Refraction: 1.534
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6238.10
ACD/KOC (pH 5.5): 18047.03
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6108.84
ACD/KOC (pH 7.4): 17673.09
Polar Surface Area: 53 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 34.5±7.0 dyne/cm
Molar Volume: 318.4±7.0 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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-010  (Modified Grain method)
    Subcooled liquid VP: 3.57E-008 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):  0.2208
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2309 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -9.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4564
   Biowin2 (Non-Linear Model)     :   0.0376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1685  (months      )
   Biowin4 (Primary Survey Model) :   3.1507  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0496
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6879
 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):  4.76E-006 Pa (3.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.63 
       Octanol/air (Koa) model:  971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4303 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.899E+006
      Log Koc:  6.462 

 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 = 3.516 (BCF = 3282)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.488E+008  hours   (6.198E+006 days)
    Half-Life from Model Lake : 1.623E+009  hours   (6.762E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.000572        5.41         1000       
   Water     2.26            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.4            1.3e+004     0          
     Persistence Time: 5.3e+003 hr

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