ChemSpider 2D Image | N-(2,6-Diisopropylphenyl)-2-(3,4-dimethylphenoxy)acetamide | C22H29NO2

N-(2,6-Diisopropylphenyl)-2-(3,4-dimethylphenoxy)acetamide

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID629133

More details:






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

Acetamide, N-[2,6-bis(1-methylethyl)phenyl]-2-(3,4-dimethylphenoxy)- [ACD/Index Name]
N-(2,6-Diisopropylphenyl)-2-(3,4-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(2,6-Diisopropylphenyl)-2-(3,4-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-(2,6-Diisopropylphényl)-2-(3,4-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
2-(3,4-dimethylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
303117-64-8 [RN]
N-[2,6-bis(methylethyl)phenyl]-2-(3,4-dimethylphenoxy)acetamide

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

BIM-0030530.P001 [DBID]
CBMicro_030576 [DBID]
EU-0038748 [DBID]
ZINC00122403 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 500.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.3±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11814.89
ACD/KOC (pH 5.5): 28616.68
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11816.25
ACD/KOC (pH 7.4): 28619.98
Polar Surface Area: 38 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 323.6±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.28E-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):  0.09507
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017127 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.027E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -7.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1467
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0372  (months      )
   Biowin4 (Primary Survey Model) :   3.3664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1878
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3249
 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-005 Pa (8.28E-008 mm Hg)
  Log Koa (Koawin est  ): 13.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  3.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8923 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.585E+004
      Log Koc:  4.661 

 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 = 3.698 (BCF = 4985)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.239E+006  hours   (5.161E+004 days)
    Half-Life from Model Lake : 1.351E+007  hours   (5.63E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0178          2.68         1000       
   Water     3.72            1.44e+003    1000       
   Soil      49.6            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 3.9e+003 hr




                    

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