ChemSpider 2D Image | N-(2,4-di-tert-butyl-6-methylphenyl)-2-phenylacetamide | C23H31NO

N-(2,4-di-tert-butyl-6-methylphenyl)-2-phenylacetamide

  • Molecular FormulaC23H31NO
  • Average mass337.498 Da
  • Monoisotopic mass337.240570 Da
  • ChemSpider ID1694688

More details:

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

Benzeneacetamide, N-[2,4-bis(1,1-dimethylethyl)-6-methylphenyl]- [ACD/Index Name]
N-(2,4-di-tert-butyl-6-methylphenyl)-2-phenylacetamide
N-[2-Methyl-4,6-bis(2-methyl-2-propanyl)phenyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[2-Methyl-4,6-bis(2-methyl-2-propanyl)phenyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[2-Méthyl-4,6-bis(2-méthyl-2-propanyl)phényl]-2-phénylacétamide [French] [ACD/IUPAC Name]
300557-66-8 [RN]
N-(2,4-ditert-butyl-6-methylphenyl)-2-phenylacetamide
N-(2,4-Di-tert-butyl-6-methyl-phenyl)-2-phenyl-acetamide
N-[2,4-bis(tert-butyl)-6-methylphenyl]-2-phenylacetamide

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

BIM-0024490.P001 [DBID]
CBMicro_024433 [DBID]
ZINC02946945 [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: 451.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 280.9±13.4 °C
Index of Refraction: 1.554
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32225.50
ACD/KOC (pH 5.5): 58675.26
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32250.92
ACD/KOC (pH 7.4): 58721.54
Polar Surface Area: 29 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 332.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-007 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):  0.05019
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -6.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.6021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   3.1272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0157
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8211
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6099 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.38E+005
      Log Koc:  5.140 

 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 = 3.958 (BCF = 9087)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+005  hours   (1.221E+004 days)
    Half-Life from Model Lake : 3.197E+006  hours   (1.332E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.043           13.1         1000       
   Water     2.47            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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