ChemSpider 2D Image | 4-Acetyl-N-(2,6-dimethylphenyl)benzamide | C17H17NO2

4-Acetyl-N-(2,6-dimethylphenyl)benzamide

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID1240270

More details:






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

4-Acetyl-N-(2,6-dimethylphenyl)benzamid [German] [ACD/IUPAC Name]
4-Acetyl-N-(2,6-dimethylphenyl)benzamide [ACD/IUPAC Name]
4-Acétyl-N-(2,6-diméthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-acetyl-N-(2,6-dimethylphenyl)- [ACD/Index Name]
(4-acetylphenyl)-N-(2,6-dimethylphenyl)carboxamide
696629-10-4 [RN]
AC1LTDES
AGN-PC-0K665Y
AKOS003391974
C17H17NO2
More...

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

A3606/0152840 [DBID]
AO-080/43378350 [DBID]
ZINC01426051 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 119.4±28.0 °C
Index of Refraction: 1.609
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.61
ACD/KOC (pH 5.5): 1036.58
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.61
ACD/KOC (pH 7.4): 1036.58
Polar Surface Area: 46 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 232.4±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.10  (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):  185.8
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.101E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9466
   Biowin2 (Non-Linear Model)     :   0.9312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3021
   Biowin6 (MITI Non-Linear Model):   0.1194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6148
 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  ): 12.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7818 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.488 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    :  277.1
      Log Koc:  2.443 

 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 = 0.270 (BCF = 1.864)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.532E+008  hours   (1.472E+007 days)
    Half-Life from Model Lake : 3.854E+009  hours   (1.606E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       6.93e-005       13           1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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