ChemSpider 2D Image | 1-(4,6-Dimethyl-pyrimidin-2-yl)-6-(4-isopropyl-phenyl)-1,5,6,7-tetrahydro-indazol-4-one | C22H24N4O

1-(4,6-Dimethyl-pyrimidin-2-yl)-6-(4-isopropyl-phenyl)-1,5,6,7-tetrahydro-indazol-4-one

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID4072655

More details:






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

1-(4,6-Dimethyl-2-pyrimidinyl)-6-(4-isopropylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-on [German] [ACD/IUPAC Name]
1-(4,6-Dimethyl-2-pyrimidinyl)-6-(4-isopropylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one [ACD/IUPAC Name]
1-(4,6-Diméthyl-2-pyrimidinyl)-6-(4-isopropylphényl)-1,5,6,7-tétrahydro-4H-indazol-4-one [French] [ACD/IUPAC Name]
1-(4,6-Dimethylpyrimidin-2-yl)-6-(4-isopropylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
1-(4,6-Dimethyl-pyrimidin-2-yl)-6-(4-isopropyl-phenyl)-1,5,6,7-tetrahydro-indazol-4-one
4H-Indazol-4-one, 1-(4,6-dimethyl-2-pyrimidinyl)-1,5,6,7-tetrahydro-6-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one
1-(4,6-dimethylpyrimidin-2-yl)-6-[4-(propan-2-yl)phenyl]-1,5,6,7-tetrahydro-4H-indazol-4-one
774561-08-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000332531 [DBID]
SMR000221825 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.2±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 107.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 952.91
ACD/KOC (pH 5.5): 4720.67
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 952.91
ACD/KOC (pH 7.4): 4720.69
Polar Surface Area: 61 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 291.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  2.216
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.137E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -13.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8561
   Biowin2 (Non-Linear Model)     :   0.5800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0059  (months      )
   Biowin4 (Primary Survey Model) :   2.9628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1649
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4356
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 17.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  3.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6399 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.064E+004
      Log Koc:  4.315 

 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 = 1.510 (BCF = 32.38)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.82E+011  hours   (2.841E+010 days)
    Half-Life from Model Lake : 7.439E+012  hours   (3.1E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       3.98e-007       6.32         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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