ChemSpider 2D Image | N-{[5-(4-Bromophenyl)-6-methyl-2-pyrazinyl]carbamoyl}-2-chlorobenzamide | C19H14BrClN4O2

N-{[5-(4-Bromophenyl)-6-methyl-2-pyrazinyl]carbamoyl}-2-chlorobenzamide

  • Molecular FormulaC19H14BrClN4O2
  • Average mass445.697 Da
  • Monoisotopic mass443.998871 Da
  • ChemSpider ID136741

More details:

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

Benzamide, N-[[[5-(4-bromophenyl)-6-methyl-2-pyrazinyl]amino]carbonyl]-2-chloro- [ACD/Index Name]
N-{[5-(4-Bromophenyl)-6-methyl-2-pyrazinyl]carbamoyl}-2-chlorobenzamide [ACD/IUPAC Name]
N-{[5-(4-Bromophényl)-6-méthyl-2-pyrazinyl]carbamoyl}-2-chlorobenzamide [French] [ACD/IUPAC Name]
N-{[5-(4-Bromphenyl)-6-methyl-2-pyrazinyl]carbamoyl}-2-chlorbenzamid [German] [ACD/IUPAC Name]
69816-57-5 [RN]
Benzamide, N-(((5-(4-bromophenyl)-6-methylpyrazinyl)amino)carbonyl)-2-chloro-
BENZAMIDE,N-[[[5-(4-BROMOPHENYL)-6-METHYL-2-PYRAZINYL]AMINO]CARBONYL]-2-CHLORO-
N-(((5-(4-Bromophenyl)-6 methyl-pyrazinyl)amino)carbonyl)-2-chlorobenzamide
N-[[5-(4-bromophenyl)-6-methylpyrazin-2-yl]carbamoyl]-2-chlorobenzamide

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

AI3-29393 [DBID]
L 7063 [DBID]
L-7063 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5842.82
ACD/KOC (pH 5.5): 17279.73
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5220.96
ACD/KOC (pH 7.4): 15440.61
Polar Surface Area: 84 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 286.9±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-015  (Modified Grain method)
    Subcooled liquid VP: 2.42E-012 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):  0.05764
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.174E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -14.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2973
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7968  (months      )
   Biowin4 (Primary Survey Model) :   2.8173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3255
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7968
 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):  3.23E-010 Pa (2.42E-012 mm Hg)
  Log Koa (Koawin est  ): 19.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+003 
       Octanol/air (Koa) model:  5.94E+006 
   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 =  11.6265 E-12 cm3/molecule-sec
      Half-Life =     0.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.040 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    :  4337
      Log Koc:  3.637 

 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 = 3.303 (BCF = 2009)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.725E+012  hours   (3.219E+011 days)
    Half-Life from Model Lake : 8.428E+013  hours   (3.512E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00044         22.1         1000       
   Water     5.34            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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