ChemSpider 2D Image | 1-(4,6-Dimethyl-2-pyrimidinyl)-6-(4-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one | C20H20N4O2

1-(4,6-Dimethyl-2-pyrimidinyl)-6-(4-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID4076020

More details:

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

1-(4,6-Dimethyl-2-pyrimidinyl)-6-(4-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-on [German] [ACD/IUPAC Name]
1-(4,6-Dimethyl-2-pyrimidinyl)-6-(4-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one [ACD/IUPAC Name]
1-(4,6-Diméthyl-2-pyrimidinyl)-6-(4-méthoxyphényl)-1,5,6,7-tétrahydro-4H-indazol-4-one [French] [ACD/IUPAC Name]
4H-Indazol-4-one, 1-(4,6-dimethyl-2-pyrimidinyl)-1,5,6,7-tetrahydro-6-(4-methoxyphenyl)- [ACD/Index Name]
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
1-(4,6-Dimethyl-pyrimidin-2-yl)-6-(4-methoxy-phenyl)-1,5,6,7-tetrahydro-indazol-4-one
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-1H-5,6,7-trihydroindazol-4-one
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
876721-82-3 [RN]

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

BAS 10258355 [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: 578.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.8±32.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 99.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.93
    ACD/KOC (pH 5.5): 1045.07
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.93
    ACD/KOC (pH 7.4): 1045.07
    Polar Surface Area: 70 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 266.5±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  39.17
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.780E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9391
   Biowin2 (Non-Linear Model)     :   0.8971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0492  (months      )
   Biowin4 (Primary Survey Model) :   3.1258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0755
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0967
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  4.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5055 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2975
      Log Koc:  3.474 

 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 = 0.451 (BCF = 2.828)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.199E+013  hours   (9.162E+011 days)
    Half-Life from Model Lake : 2.399E+014  hours   (9.995E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.13e-008       4.31         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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