ChemSpider 2D Image | 2-{[Ethyl(2-methyl-2-propen-1-yl)amino]methyl}-4,6-bis(2-methyl-2-propanyl)phenol | C21H35NO

2-{[Ethyl(2-methyl-2-propen-1-yl)amino]methyl}-4,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC21H35NO
  • Average mass317.509 Da
  • Monoisotopic mass317.271851 Da
  • ChemSpider ID1151288

More details:






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

2-{[Ethyl(2-methyl-2-propen-1-yl)amino]methyl}-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-{[Ethyl(2-methyl-2-propen-1-yl)amino]methyl}-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-{[Éthyl(2-méthyl-2-propén-1-yl)amino]méthyl}-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,4-bis(1,1-dimethylethyl)-6-[[ethyl(2-methyl-2-propen-1-yl)amino]methyl]- [ACD/Index Name]
2,4-DITERT-BUTYL-6-[[ETHYL(2-METHYLPROP-2-ENYL)AMINO]METHYL]PHENOL
2,4-di-tert-butyl-6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}phenol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 366.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 120.3±25.2 °C
Index of Refraction: 1.508
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 52.76
ACD/KOC (pH 5.5): 118.83
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 2681.21
ACD/KOC (pH 7.4): 6038.43
Polar Surface Area: 23 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 338.7±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-007  (Modified Grain method)
    Subcooled liquid VP: 6.07E-006 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):  0.4191
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3022 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 :   5.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.137E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -6.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1391
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8748  (months      )
   Biowin4 (Primary Survey Model) :   2.8344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0426
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7563
 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):  0.000809 Pa (6.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.0953 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.728E+005
      Log Koc:  5.758 

 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 = 4.216 (BCF = 1.646e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+005  hours   (7776 days)
    Half-Life from Model Lake : 2.036E+006  hours   (8.484E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00739         1.49         1000       
   Water     1.44            1.44e+003    1000       
   Soil      37.1            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 5.24e+003 hr




                    

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