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

More details:

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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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