ChemSpider 2D Image | 6-[4-(1H-Imidazol-1-yl)phenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone | C14H14N4O

6-[4-(1H-Imidazol-1-yl)phenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC14H14N4O
  • Average mass254.287 Da
  • Monoisotopic mass254.116760 Da
  • ChemSpider ID2288339

More details:

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

3(2H)-Pyridazinone, 4,5-dihydro-6-[4-(1H-imidazol-1-yl)phenyl]-5-methyl- [ACD/Index Name]
6-[4-(1H-Imidazol-1-yl)phenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-[4-(1H-Imidazol-1-yl)phenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
6-[4-(1H-Imidazol-1-yl)phényl]-5-méthyl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-[4-(1H-Imidazol-1-yl)phenyl]-5-methyl-4,5-dihydropyridazin-3(2H)-one
86798-59-6 [RN]
3(2H)-Pyridazinone, 4,5-dihydro-6-(4-(1H-imidazol-1-yl)phenyl)-5-methyl-
4,5-dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone
6-(4-Imidazol-1-yl-phenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one
6-(4-Imidazol-1-yl-phenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one(CI-930)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5F491CKG2C [DBID]
CI-930 [DBID]
UNII:5F491CKG2C [DBID]
CI 930 [DBID]
CI-914 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.680
Molar Refractivity: 73.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 75.67
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 102.86
Polar Surface Area: 59 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 193.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  311.6
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  865.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -12.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.3538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0457
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0079
 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):  4.84E-007 Pa (3.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8988 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5739
      Log Koc:  3.759 

 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 = 0.974 (BCF = 9.417)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.966E+011  hours   (8.19E+009 days)
    Half-Life from Model Lake : 2.144E+012  hours   (8.934E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       1.6e-005        4.59         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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