ChemSpider 2D Image | N-(4-Bromophenyl)-1-(3-methylphenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide | C18H14BrN3O2

N-(4-Bromophenyl)-1-(3-methylphenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID6020445

More details:






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

3-Pyridazinecarboxamide, N-(4-bromophenyl)-1,4-dihydro-1-(3-methylphenyl)-4-oxo- [ACD/Index Name]
N-(4-Bromophenyl)-1-(3-methylphenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
N-(4-Bromophényl)-1-(3-méthylphényl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
N-(4-bromophenyl)-1-(3-methylphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxamide
N-(4-Bromphenyl)-1-(3-methylphenyl)-4-oxo-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
879595-57-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N-(4-bromophenyl)[1-(3-methylphenyl)-4-oxohydropyridazin-3-yl]carboxamide
N-(4-bromophenyl)-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide

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

ZINC05483361 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.18
ACD/KOC (pH 5.5): 1014.29
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.02
ACD/KOC (pH 7.4): 1012.81
Polar Surface Area: 62 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 263.3±7.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.8465
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.585E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.2125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0625  (months      )
   Biowin4 (Primary Survey Model) :   3.2545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4059
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  6.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5653 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.928 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6184
      Log Koc:  3.791 

 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 = 2.596 (BCF = 394.6)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.072E+010  hours   (2.53E+009 days)
    Half-Life from Model Lake : 6.624E+011  hours   (2.76E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       5.37e-005       3.76         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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