Found 988 results

Search term: MF = 'C_{20}H_{15}N_{5}O_{3}'
ChemSpider 2D Image | 1-(4-Methylphenyl)-4-oxo-N-(4-phenyl-1,2,5-oxadiazol-3-yl)-1,4-dihydro-3-pyridazinecarboxamide | C20H15N5O3

1-(4-Methylphenyl)-4-oxo-N-(4-phenyl-1,2,5-oxadiazol-3-yl)-1,4-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC20H15N5O3
  • Average mass373.365 Da
  • Monoisotopic mass373.117493 Da
  • ChemSpider ID6373743

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

1-(4-Methylphenyl)-4-oxo-N-(4-phenyl-1,2,5-oxadiazol-3-yl)-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-4-oxo-N-(4-phenyl-1,2,5-oxadiazol-3-yl)-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
1-(4-Méthylphényl)-4-oxo-N-(4-phényl-1,2,5-oxadiazol-3-yl)-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
3-Pyridazinecarboxamide, 1,4-dihydro-1-(4-methylphenyl)-4-oxo-N-(4-phenyl-1,2,5-oxadiazol-3-yl)- [ACD/Index Name]
1-(4-methylphenyl)-4-oxo-N-(4-phenyl-1,2,5-oxadiazol-3-yl)-1,4-dihydropyridazine-3-carboxamide
1-(4-methylphenyl)-4-oxo-N-(4-phenyl-1,2,5-oxadiazol-3-yl)pyridazine-3-carboxamide
4-Oxo-1-p-tolyl-1,4-dihydro-pyridazine-3-carboxylic acid (4-phenyl-furazan-3-yl)-amide
898510-56-0 [RN]
AC1OYY3F
AGN-PC-0M7RCL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06758217 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 103.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 76.85
    ACD/KOC (pH 5.5): 755.68
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 9.36
    ACD/KOC (pH 7.4): 92.02
    Polar Surface Area: 101 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 270.2±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-013  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  1.175
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.651E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -14.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9695
   Biowin2 (Non-Linear Model)     :   0.9106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2445  (months      )
   Biowin4 (Primary Survey Model) :   3.4286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0265
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2832
 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):  9.05E-009 Pa (6.79E-011 mm Hg)
  Log Koa (Koawin est  ): 18.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  331 
       Octanol/air (Koa) model:  7.26E+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 =  53.2002 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.413 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    :  8653
      Log Koc:  3.937 

 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 = 2.528 (BCF = 337.2)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.838E+012  hours   (3.683E+011 days)
    Half-Life from Model Lake : 9.642E+013  hours   (4.017E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.37e-005       4.68         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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