ChemSpider 2D Image | 2-(benzylamino)-N-phenylnicotinamide | C19H17N3O

2-(benzylamino)-N-phenylnicotinamide

  • Molecular FormulaC19H17N3O
  • Average mass303.358 Da
  • Monoisotopic mass303.137177 Da
  • ChemSpider ID622941

More details:

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

2-(Benzylamino)-N-phenylnicotinamid [German] [ACD/IUPAC Name]
2-(benzylamino)-N-phenylnicotinamide [ACD/IUPAC Name]
2-(Benzylamino)-N-phénylnicotinamide [French] [ACD/IUPAC Name]
3-pyridinecarboxamide, N-phenyl-2-[(phenylmethyl)amino]- [ACD/Index Name]
2-(benzylamino)-N-phenylpyridine-3-carboxamide
2-Benzylamino-N-phenyl-nicotinamide
Nicotinamide, 2-benzylamino-N-phenyl-
N-phenyl{2-[benzylamino](3-pyridyl)}carboxamide

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

A3267/0138935 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±25.9 °C
Index of Refraction: 1.696
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 615.52
ACD/KOC (pH 5.5): 3356.23
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 679.05
ACD/KOC (pH 7.4): 3702.62
Polar Surface Area: 54 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 241.7±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-008 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):  3.62
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.722 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-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -14.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6811
   Biowin2 (Non-Linear Model)     :   0.8093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1695  (months      )
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2038
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1801
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 18.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  7.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3268 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.505E+004
      Log Koc:  4.545 

 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 = 2.465 (BCF = 292.1)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+013  hours   (4.249E+011 days)
    Half-Life from Model Lake : 1.112E+014  hours   (4.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       2.32e-008       7.7          1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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