ChemSpider 2D Image | 6-(tert-butyl)pyridazin-3(2H)-one | C8H12N2O

6-(tert-butyl)pyridazin-3(2H)-one

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID2080847

More details:

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

147849-82-9 [RN]
3(2H)-Pyridazinone, 6-(1,1-dimethylethyl)- [ACD/Index Name]
6-(2-Methyl-2-propanyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
6-(2-Méthyl-2-propanyl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-(tert-butyl)pyridazin-3(2H)-one
3-tert-butyl-1H-pyridazin-6-one
6-tert-butyl-2,3-dihydropyridazin-3-one
6-TERT-BUTYL-2H-PYRIDAZIN-3-ONE
MFCD01312126 [MDL number]

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

Maybridge4_000681 [DBID]
ZINC00134519 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.528
    Molar Refractivity: 43.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.63
    ACD/KOC (pH 5.5): 69.54
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.63
    ACD/KOC (pH 7.4): 69.53
    Polar Surface Area: 41 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 35.1±7.0 dyne/cm
    Molar Volume: 142.2±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  1925
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4912
   Biowin2 (Non-Linear Model)     :   0.2941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3406
   Biowin6 (MITI Non-Linear Model):   0.2053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1161
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 7.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  1.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.00136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2818 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.427 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): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.4
      Log Koc:  2.470 

 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 = 0.730 (BCF = 5.371)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.833E+004  hours   (1180 days)
    Half-Life from Model Lake : 3.091E+005  hours   (1.288E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.193           13.6         1000       
   Water     27.8            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.0923          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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