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Search term: MF = 'C_{18}H_{14}BrN_{3}O'
ChemSpider 2D Image | 2-[(4-Bromophenyl)amino]-N-phenylnicotinamide | C18H14BrN3O

2-[(4-Bromophenyl)amino]-N-phenylnicotinamide

  • Molecular FormulaC18H14BrN3O
  • Average mass368.227 Da
  • Monoisotopic mass367.032013 Da
  • ChemSpider ID1061313

More details:

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

2-[(4-Bromophenyl)amino]-N-phenylnicotinamide [ACD/IUPAC Name]
2-[(4-Bromophényl)amino]-N-phénylnicotinamide [French] [ACD/IUPAC Name]
2-[(4-Bromphenyl)amino]-N-phenylnicotinamid [German] [ACD/IUPAC Name]
3-Pyridinecarboxamide, 2-[(4-bromophenyl)amino]-N-phenyl- [ACD/Index Name]
{2-[(4-bromophenyl)amino](3-pyridyl)}-N-benzamide
2-(4-bromoanilino)-N-phenylnicotinamide
2-(4-Bromo-phenylamino)-N-phenyl-nicotinamide
2-[(4-bromophenyl)amino]-N-phenylpyridine-3-carboxamide
Nicotinamide, 2-(4-bromophenylamino)-N-phenyl-

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

A3129/0132344 [DBID]
ZINC01076182 [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: 431.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.4±27.3 °C
Index of Refraction: 1.717
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2964.67
ACD/KOC (pH 5.5): 10623.08
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2978.43
ACD/KOC (pH 7.4): 10672.38
Polar Surface Area: 54 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 243.8±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-011  (Modified Grain method)
    Subcooled liquid VP: 8.3E-009 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):  0.2522
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4118
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8681  (months      )
   Biowin4 (Primary Survey Model) :   3.2462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1825
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2955
 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):  1.11E-006 Pa (8.3E-009 mm Hg)
  Log Koa (Koawin est  ): 19.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  4.95E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7727 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.097E+004
      Log Koc:  4.612 

 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 = 3.159 (BCF = 1441)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.061E+012  hours   (3.775E+011 days)
    Half-Life from Model Lake : 9.884E+013  hours   (4.118E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       7.59e-008       3.22         1000       
   Water     6.12            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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