ChemSpider 2D Image | 4-({[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}methyl)-2,6-bis(2-methyl-2-propanyl)phenol | C26H39NO3

4-({[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}methyl)-2,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC26H39NO3
  • Average mass413.593 Da
  • Monoisotopic mass413.292999 Da
  • ChemSpider ID1570628

More details:

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

4-({[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}methyl)-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-({[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}methyl)-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-({[2-(3,4-Diméthoxyphényl)éthyl](méthyl)amino}méthyl)-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]methyl]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 241.0±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 63.83
ACD/KOC (pH 5.5): 120.41
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 2962.16
ACD/KOC (pH 7.4): 5587.67
Polar Surface Area: 42 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 403.0±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.9729
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058569 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 :   7.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.062E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -10.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4118
   Biowin2 (Non-Linear Model)     :   0.0723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4714  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0304
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7669
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  5.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9975 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.163E+006
      Log Koc:  6.335 

 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 = 3.360 (BCF = 2288)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+009  hours   (6.468E+007 days)
    Half-Life from Model Lake : 1.694E+010  hours   (7.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       8.02e-005       1.68         1000       
   Water     1.38            4.32e+003    1000       
   Soil      62.9            8.64e+003    1000       
   Sediment  35.7            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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