ChemSpider 2D Image | methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate | C16H18N2O4

methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate

  • Molecular FormulaC16H18N2O4
  • Average mass302.325 Da
  • Monoisotopic mass302.126648 Da
  • ChemSpider ID17928383

More details:

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

303150-38-1 [RN]
3-Pyridazinecarboxylic acid, 1-[4-(1,1-dimethylethyl)phenyl]-1,6-dihydro-4-hydroxy-6-oxo-, methyl ester [ACD/Index Name]
4-Hydroxy-1-[4-(2-méthyl-2-propanyl)phényl]-6-oxo-1,6-dihydro-3-pyridazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate
Methyl 4-hydroxy-1-[4-(2-methyl-2-propanyl)phenyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
Methyl-4-hydroxy-1-[4-(2-methyl-2-propanyl)phenyl]-6-oxo-1,6-dihydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
Methyl 1-(4-(tert-butyl)phenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate
methyl 1-(4-tert-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
Methyl 1-[4-(tert-butyl)phenyl]-4-hydroxy-6-oxo-1,6-dihydro-3-pyridazinecarboxylate
METHYL-1-[4-(TERTBUTYL)PHENYL]-4-HYDROXY-6-OXO-1,6-DIHYDRO-3-PYRIDAZINECARBOXYLATE
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 430.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 214.2±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 81.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 2.95
    ACD/KOC (pH 5.5): 45.36
    ACD/LogD (pH 7.4): -0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 248.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  38.81
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.460E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -10.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7526
   Biowin2 (Non-Linear Model)     :   0.8993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4259
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0329
 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):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 13.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  3.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1701 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.6
      Log Koc:  1.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.542 (BCF = 34.83)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.787E+008  hours   (2.828E+007 days)
    Half-Life from Model Lake : 7.404E+009  hours   (3.085E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00804         5.37         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement