ChemSpider 2D Image | N-(4-Bromophenyl)-2-[3-(4-bromophenyl)-6-oxo-1(6H)-pyridazinyl]acetamide | C18H13Br2N3O2

N-(4-Bromophenyl)-2-[3-(4-bromophenyl)-6-oxo-1(6H)-pyridazinyl]acetamide

  • Molecular FormulaC18H13Br2N3O2
  • Average mass463.123 Da
  • Monoisotopic mass460.937439 Da
  • ChemSpider ID20948245

More details:






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

1(6H)-Pyridazineacetamide, N,3-bis(4-bromophenyl)-6-oxo- [ACD/Index Name]
N-(4-Bromophenyl)-2-[3-(4-bromophenyl)-6-oxo-1(6H)-pyridazinyl]acetamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2-[3-(4-bromophényl)-6-oxo-1(6H)-pyridazinyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-2-[3-(4-bromphenyl)-6-oxo-1(6H)-pyridazinyl]acetamid [German] [ACD/IUPAC Name]
N-(4-bromophenyl)-2-(3-(4-bromophenyl)-6-oxopyridazin-1(6H)-yl)acetamide
N-(4-Bromo-phenyl)-2-[3-(4-bromo-phenyl)-6-oxo-6H-pyridazin-1-yl]-acetamide
N-(4-bromophenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1(6H)-yl]acetamide

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.09
ACD/KOC (pH 5.5): 1599.49
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.09
ACD/KOC (pH 7.4): 1599.49
Polar Surface Area: 62 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 276.7±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-013  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  0.5008
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -10.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5165
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8495  (months      )
   Biowin4 (Primary Survey Model) :   3.0780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0780
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6163
 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):  1.04E-008 Pa (7.8E-011 mm Hg)
  Log Koa (Koawin est  ): 14.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  288 
       Octanol/air (Koa) model:  91.6 
   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 =  34.1833 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.755 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.053E+004
      Log Koc:  4.485 

 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 = 2.357 (BCF = 227.5)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+009  hours   (8.578E+007 days)
    Half-Life from Model Lake : 2.246E+010  hours   (9.358E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0396          7.17         1000       
   Water     9.58            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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