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ChemSpider 2D Image | Tolylmethylpyrazolone | C11H12N2O

Tolylmethylpyrazolone

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID59960

More details:

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

1-p-Tolyl-3-methyl-5-pyrazolone
2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-methylphenyl)- [ACD/Index Name]
5-Methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-Méthyl-2-(4-méthylphényl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
86-92-0 [RN]
MFCD00035708 [MDL number]
Tolylmethylpyrazolone
1-(p-Tolyl)-3-methyl-5-pyrazolone
More...

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

JOR5BL098G [DBID]
AIDS020261 [DBID]
AIDS-020261 [DBID]
BRN 0610651 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0066222.P001 [DBID]
UNII:JOR5BL098G [DBID]
ZINC00053875 [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: 365.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.6±22.1 °C
Index of Refraction: 1.595
Molar Refractivity: 55.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 122.85
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.84
ACD/KOC (pH 7.4): 123.05
Polar Surface Area: 33 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 163.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    MP  (exp database):  137-138 deg C
    Subcooled liquid VP: 0.000193 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):  110.9
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.216E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7126
   Biowin2 (Non-Linear Model)     :   0.7136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.1342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1170
 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):  0.0257 Pa (0.000193 mm Hg)
  Log Koa (Koawin est  ): 8.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  7.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00419 
       Mackay model           :  0.00924 
       Octanol/air (Koa) model:  0.00619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0756 E-12 cm3/molecule-sec
      Half-Life =     0.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.3
      Log Koc:  2.579 

 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 = 1.694 (BCF = 49.46)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8074  hours   (336.4 days)
    Half-Life from Model Lake :  8.82E+004  hours   (3675 days)

 Removal In Wastewater Treatment:
    Total removal:               6.75  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.329           16           1000       
   Water     16.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.471           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


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