ChemSpider 2D Image | 6-[(2E)-2-(1,2-Dihydro-3H-pyrazol-3-ylidene)-2H-benzimidazol-5-yl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone | C15H14N6O

6-[(2E)-2-(1,2-Dihydro-3H-pyrazol-3-ylidene)-2H-benzimidazol-5-yl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC15H14N6O
  • Average mass294.311 Da
  • Monoisotopic mass294.122894 Da
  • ChemSpider ID4576540

  • Double-bond stereo - Double-bond stereo

More details:

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

3(2H)-Pyridazinone, 6-[(2E)-2-(1,2-dihydro-3H-pyrazol-3-ylidene)-2H-benzimidazol-5-yl]-4,5-dihydro-5-methyl- [ACD/Index Name]
6-[(2E)-2-(1,2-Dihydro-3H-pyrazol-3-yliden)-2H-benzimidazol-5-yl]-5-methyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-[(2E)-2-(1,2-Dihydro-3H-pyrazol-3-ylidene)-2H-benzimidazol-5-yl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
6-[(2E)-2-(1,2-Dihydro-3H-pyrazol-3-ylidène)-2H-benzimidazol-5-yl]-5-méthyl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4,5-Dihydro-5-methyl-6-(2-pyrazol-3-yl-5-benzimidazolyl)-3(2H)-pyridazinone
6-{2-[(3E)-1,2-DIHYDROPYRAZOL-3-YLIDENE]-1,3-BENZODIAZOL-5-YL}-5-METHYL-4,5-DIHYDRO-2H-PYRIDAZIN-3-ONE
meribendan [INN]
Meribendanum [Latin]

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: 1.821
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 68.3±7.0 dyne/cm
Molar Volume: 184.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-012  (Modified Grain method)
    Subcooled liquid VP: 6.91E-010 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):  16.86
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.143E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.2367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4729
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3083
 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):  9.21E-008 Pa (6.91E-010 mm Hg)
  Log Koa (Koawin est  ): 14.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 365.5311 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.068 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.799E+005
      Log Koc:  5.255 

 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 = 1.910 (BCF = 81.37)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.37E+009  hours   (3.488E+008 days)
    Half-Life from Model Lake : 9.131E+010  hours   (3.805E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00175         0.674        1000       
   Water     12.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.68            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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