ChemSpider 2D Image | 4-Methyl-N-phenylbenzamide | C14H13NO

4-Methyl-N-phenylbenzamide

  • Molecular FormulaC14H13NO
  • Average mass211.259 Da
  • Monoisotopic mass211.099716 Da
  • ChemSpider ID638155

More details:

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

4-Methyl-N-phenylbenzamid [German] [ACD/IUPAC Name]
4-Methyl-N-phenylbenzamide [ACD/IUPAC Name]
4-Méthyl-N-phénylbenzamide [French] [ACD/IUPAC Name]
6833-18-7 [RN]
Benzamide, 4-methyl-N-phenyl- [ACD/Index Name]
(4-methylphenyl)-N-benzamide
[6833-18-7] [RN]
4-anilinocarbonylbenzyl
4-METHYLBENZANILIDE
4-methylbenzanilide(wx619012)
More...

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

BIM-0015273.P001 [DBID]
CBMicro_015159 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H57070
      36/37/38 Alfa Aesar H57070
      H315-H319-H335 Alfa Aesar H57070
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H57070
      Warning Alfa Aesar H57070

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 163.1±6.5 °C
Index of Refraction: 1.630
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.46
ACD/KOC (pH 5.5): 929.83
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.46
ACD/KOC (pH 7.4): 929.83
Polar Surface Area: 29 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 184.6±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-005 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):  64.52
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0399
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3257
   Biowin6 (MITI Non-Linear Model):   0.2143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7443
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 10.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.00791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1928 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  588
      Log Koc:  2.769 

 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 = 1.800 (BCF = 63.15)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.304E+005  hours   (2.627E+004 days)
    Half-Life from Model Lake : 6.877E+006  hours   (2.865E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.0106          14.9         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.492           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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