ChemSpider 2D Image | N-{2-[(2-Bromophenyl)carbamoyl]phenyl}-2-pyridinecarboxamide | C19H14BrN3O2

N-{2-[(2-Bromophenyl)carbamoyl]phenyl}-2-pyridinecarboxamide

  • Molecular FormulaC19H14BrN3O2
  • Average mass396.237 Da
  • Monoisotopic mass395.026947 Da
  • ChemSpider ID1064977

More details:

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

2-Pyridinecarboxamide, N-[2-[[(2-bromophenyl)amino]carbonyl]phenyl]- [ACD/Index Name]
N-{2-[(2-Bromophenyl)carbamoyl]phenyl}-2-pyridinecarboxamide [ACD/IUPAC Name]
N-{2-[(2-Bromophényl)carbamoyl]phényl}-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-{2-[(2-Bromphenyl)carbamoyl]phenyl}-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-(2-{[(2-bromophenyl)amino]carbonyl}phenyl)-2-pyridinecarboxamide
N-(2-bromophenyl)[2-(2-pyridylcarbonylamino)phenyl]carboxamide
N-{2-[(2-BROMOPHENYL)CARBAMOYL]PHENYL}PYRIDINE-2-CARBOXAMIDE

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

ZINC01081613 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 419.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.6±25.9 °C
Index of Refraction: 1.719
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.54
ACD/KOC (pH 5.5): 1819.46
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.54
ACD/KOC (pH 7.4): 1819.47
Polar Surface Area: 71 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 256.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.95E-011 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):  1.004
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -14.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7143
   Biowin2 (Non-Linear Model)     :   0.3655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8649  (months      )
   Biowin4 (Primary Survey Model) :   3.5147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0185
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8038
 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):  6.6E-009 Pa (4.95E-011 mm Hg)
  Log Koa (Koawin est  ): 18.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  455 
       Octanol/air (Koa) model:  3.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2148 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8047
      Log Koc:  3.906 

 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 = 2.462 (BCF = 290)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.089E+012  hours   (2.121E+011 days)
    Half-Life from Model Lake : 5.552E+013  hours   (2.313E+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       3.42e-005       16.9         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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