ChemSpider 2D Image | 4-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one | C19H23N3O2

4-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID651420

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

3H-Pyrazol-3-one, 4-[(5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-[(5,5-Diméthyl-3-oxo-1-cyclohexén-1-yl)amino]-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
202601-80-7 [RN]
4-((5,5-DIMETHYL-3-OXOCYCLOHEX-1-ENYL)AMINO)-2,3-DIMETHYL-1-PHENYL-3-PYRAZOLIN-5-ONE
4-(5,5-Dimethyl-3-oxo-cyclohex-1-enylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
4-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/34781042 [DBID]
BAS 03161127 [DBID]
ZINC00186830 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 450.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.1±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 93.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.28
    ACD/KOC (pH 5.5): 81.37
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.31
    ACD/KOC (pH 7.4): 81.88
    Polar Surface Area: 53 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 52.5±5.0 dyne/cm
    Molar Volume: 266.4±5.0 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) =  1.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.97E-010  (Modified Grain method)
        Subcooled liquid VP: 7.18E-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):  314.9
           log Kow used: 1.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.0899e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.51E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.220E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.69  (KowWin est)
      Log Kaw used:  -12.513  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.203
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6974
       Biowin2 (Non-Linear Model)     :   0.2933
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2919  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2508  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0511
       Biowin6 (MITI Non-Linear Model):   0.0087
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6036
     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):  9.57E-006 Pa (7.18E-008 mm Hg)
      Log Koa (Koawin est  ): 14.203
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.313 
           Octanol/air (Koa) model:  39.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.919 
           Mackay model           :  0.962 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 139.9483 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.917 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
          Half-Life =     0.504 Days (at 7E11 mol/cm3)
          Half-Life =     12.090 Hrs
       Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1949
          Log Koc:  3.290 
    
     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 = 0.599 (BCF = 3.976)
           log Kow used: 1.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.406E+011  hours   (5.86E+009 days)
        Half-Life from Model Lake : 1.534E+012  hours   (6.392E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.04  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.95  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       1.43e-006       1.59         1000       
       Water     29.1            900          1000       
       Soil      70.8            1.8e+003     1000       
       Sediment  0.0833          8.1e+003     0          
         Persistence Time: 1.27e+003 hr
    
    
    
    
                        

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