ChemSpider 2D Image | 4,5-Dihydro-5-methyl-6-[4-(4-oxo-1(4H)-pyridinyl)phenyl]-3(2H)-pyridazinone | C16H15N3O2

4,5-Dihydro-5-methyl-6-[4-(4-oxo-1(4H)-pyridinyl)phenyl]-3(2H)-pyridazinone

  • Molecular FormulaC16H15N3O2
  • Average mass281.309 Da
  • Monoisotopic mass281.116425 Da
  • ChemSpider ID115604

More details:

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

112127-66-9 [RN]
3(2H)-Pyridazinone, 4,5-dihydro-5-methyl-6-[4-(4-oxo-1(4H)-pyridinyl)phenyl]- [ACD/Index Name]
4,5-Dihydro-5-methyl-6-[4-(4-oxo-1(4H)-pyridinyl)phenyl]-3(2H)-pyridazinone
5-Methyl-6-[4-(4-oxo-1(4H)-pyridinyl)phenyl]-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
5-Methyl-6-[4-(4-oxo-1(4H)-pyridinyl)phenyl]-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
5-Méthyl-6-[4-(4-oxo-1(4H)-pyridinyl)phényl]-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
5-methyl-6-[4-(4-oxopyridin-1(4H)-yl)phenyl]-4,5-dihydropyridazin-3(2H)-one
3(2H)-Pyridazinone, 4,5-dihydro-5-methyl-6-(4-(4-oxo-1(4H)-Pyridinyl)phenyl)-
3(2H)-PYRIDAZINONE,4,5-DIHYDRO-5-METHYL-6-[4-(4-OXO-1(4H)-PYRIDINYL)PHENYL]-
SK&F 95654
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SKF 95654 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 80.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.46
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 42.60
Polar Surface Area: 62 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 218.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-011  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  565.6
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.94 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.685E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -12.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4152
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1316  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0017
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4666
 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):  9.89E-007 Pa (7.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03 
       Octanol/air (Koa) model:  36.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2667 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  843.3
      Log Koc:  2.926 

 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 = 0.603 (BCF = 4.005)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+011  hours   (5.051E+009 days)
    Half-Life from Model Lake : 1.323E+012  hours   (5.511E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.54e-005       5.4          1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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