ChemSpider 2D Image | 3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE | C13H16N2O

3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID214965

More details:

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

3-(tert-butyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
3H-Pyrazol-3-one, 5-(1,1-dimethylethyl)-2,4-dihydro-2-phenyl- [ACD/Index Name]
3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE
3-tert-butyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
5-(2-Methyl-2-propanyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-(2-Méthyl-2-propanyl)-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
5-tert-Butyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
6631-89-6 [RN]
2-Pyrazolin-5-one, 3-tert-butyl-1-phenyl-
More...

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

Maybridge1_001591 [DBID]
NSC57945 [DBID]
ZINC00092408 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 353.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 167.7±19.3 °C
Index of Refraction: 1.564
Molar Refractivity: 65.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.36
ACD/KOC (pH 5.5): 400.40
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.39
ACD/KOC (pH 7.4): 400.83
Polar Surface Area: 33 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 200.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  16.04
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5887
   Biowin2 (Non-Linear Model)     :   0.5033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1984
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1158
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 8.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4698 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1032
      Log Koc:  3.014 

 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 = 2.322 (BCF = 209.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4082  hours   (170.1 days)
    Half-Life from Model Lake : 4.466E+004  hours   (1861 days)

 Removal In Wastewater Treatment:
    Total removal:              26.56  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.447           19.1         1000       
   Water     15.3            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  3               8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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