ChemSpider 2D Image | 4,5-Dimethyl-3-phenyl-1H-pyrazol-1-olate 2-oxide | C11H11N2O2

4,5-Dimethyl-3-phenyl-1H-pyrazol-1-olate 2-oxide

  • Molecular FormulaC11H11N2O2
  • Average mass203.218 Da
  • Monoisotopic mass203.082596 Da
  • ChemSpider ID1099976

  • Charge - Charge

More details:

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

1H-Pyrazole, 1-hydroxy-4,5-dimethyl-3-phenyl-, ion(1-), 2-oxide [ACD/Index Name]
2-Oxyde de 4,5-diméthyl-3-phényl-1H-pyrazol-1-olate [French] [ACD/IUPAC Name]
4,5-Dimethyl-3-phenyl-1H-pyrazol-1-olat-2-oxid [German] [ACD/IUPAC Name]
4,5-Dimethyl-3-phenyl-1H-pyrazol-1-olate 2-oxide [ACD/IUPAC Name]

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

ZINC01139100 [DBID]

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

Density:
Boiling Point: 407.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 200.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 55.65
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.94
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 2.56E-006 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):  887.6
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.239E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8877
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2286
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1664
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9393 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2802
      Log Koc:  3.447 

 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 = 0.807 (BCF = 6.408)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.974E+007  hours   (8.225E+005 days)
    Half-Life from Model Lake : 2.154E+008  hours   (8.973E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000569        6.43         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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