ChemSpider 2D Image | 3-[(2-Methoxyphenyl)amino]-1-phenyl-1,5,6,7-tetrahydro-4H-indazol-4-one | C20H19N3O2

3-[(2-Methoxyphenyl)amino]-1-phenyl-1,5,6,7-tetrahydro-4H-indazol-4-one

  • Molecular FormulaC20H19N3O2
  • Average mass333.384 Da
  • Monoisotopic mass333.147736 Da
  • ChemSpider ID4963459

More details:

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

3-[(2-Methoxyphenyl)amino]-1-phenyl-1,5,6,7-tetrahydro-4H-indazol-4-on [German] [ACD/IUPAC Name]
3-[(2-Methoxyphenyl)amino]-1-phenyl-1,5,6,7-tetrahydro-4H-indazol-4-one [ACD/IUPAC Name]
3-[(2-Méthoxyphényl)amino]-1-phényl-1,5,6,7-tétrahydro-4H-indazol-4-one [French] [ACD/IUPAC Name]
4H-Indazol-4-one, 1,5,6,7-tetrahydro-3-[(2-methoxyphenyl)amino]-1-phenyl- [ACD/Index Name]
3-(2-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
3-(2-Methoxy-phenylamino)-1-phenyl-1,5,6,7-tetrahydro-indazol-4-one
3-[(2-methoxyphenyl)amino]-1-phenyl-1H-5,6,7-trihydroindazol-4-one
879615-38-0 [RN]
AC1O5OLJ
AGN-PC-0LTSG0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04737024 [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: 510.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.5±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1268.64
ACD/KOC (pH 5.5): 5793.87
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1268.65
ACD/KOC (pH 7.4): 5793.90
Polar Surface Area: 56 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 263.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-010  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  11.65
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.301E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6766
   Biowin2 (Non-Linear Model)     :   0.6316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1940  (months      )
   Biowin4 (Primary Survey Model) :   3.2496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0663
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7377
 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):  6.99E-006 Pa (5.24E-008 mm Hg)
  Log Koa (Koawin est  ): 17.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  6.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.4788 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3292
      Log Koc:  3.518 

 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 = 1.007 (BCF = 10.17)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.874E+012  hours   (2.447E+011 days)
    Half-Life from Model Lake : 6.408E+013  hours   (2.67E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       2.15e-008       1.48         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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