ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-3-oxo-3-phenylpropanamide | C17H17NO2

N-(2,6-Dimethylphenyl)-3-oxo-3-phenylpropanamide

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID613667

More details:






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

Benzenepropanamide, N-(2,6-dimethylphenyl)-β-oxo- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-3-oxo-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-3-oxo-3-phenylpropanamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-3-oxo-3-phénylpropanamide [French] [ACD/IUPAC Name]
40624-74-6 [RN]
AB00115800-01
AC1LDZJK
AGN-PC-0JV6GD
AKOS002382322
C17H17NO2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00087475 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 168.3±25.5 °C
Index of Refraction: 1.607
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.86
ACD/KOC (pH 5.5): 1082.81
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 114.53
ACD/KOC (pH 7.4): 1017.73
Polar Surface Area: 46 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 231.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  64.77
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.028E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0747
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3593
   Biowin6 (MITI Non-Linear Model):   0.1873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3865
 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):  7.53E-005 Pa (5.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  4.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2335 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  756.7
      Log Koc:  2.879 

 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 = 0.683 (BCF = 4.819)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.573E+008  hours   (3.989E+007 days)
    Half-Life from Model Lake : 1.044E+010  hours   (4.351E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       2.31e-005       12.1         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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