ChemSpider 2D Image | 3-Amino-N-methyl-N-phenylbenzamide | C14H14N2O

3-Amino-N-methyl-N-phenylbenzamide

  • Molecular FormulaC14H14N2O
  • Average mass226.274 Da
  • Monoisotopic mass226.110611 Da
  • ChemSpider ID664077

More details:

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

14309-78-5 [RN]
3-Amino-N-methyl-N-phenylbenzamid [German] [ACD/IUPAC Name]
3-Amino-N-methyl-N-phenylbenzamide [ACD/IUPAC Name]
3-Amino-N-méthyl-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-amino-N-methyl-N-phenyl- [ACD/Index Name]
(3-aminophenyl)-N-methyl-N-benzamide
[14309-78-5] [RN]
3-Amino- N -methyl- N -phenyl-benzamide
3-Amino-N-methyl-N-phenyl-benzamide
AC1LFSZC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_000233 [DBID]
EU-0066812 [DBID]
MFCD00447047 [DBID]
ZINC00225994 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.8±26.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.90
    ACD/KOC (pH 5.5): 204.41
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.99
    ACD/KOC (pH 7.4): 205.96
    Polar Surface Area: 46 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 189.1±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  1344
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -9.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7443
   Biowin2 (Non-Linear Model)     :   0.9152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0823
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7299
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 11.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.0277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3474 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  745.6
      Log Koc:  2.873 

 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 = 0.540 (BCF = 3.464)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.952E+007  hours   (4.147E+006 days)
    Half-Life from Model Lake : 1.086E+009  hours   (4.523E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000105        4.4          1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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