ChemSpider 2D Image | 1-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one | C11H12N2O2

1-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID111057

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

1-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
2-(4-Methoxyphenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-5-méthyl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-2-(4-methoxyphenyl)-5-methyl- [ACD/Index Name]
60798-06-3 [RN]
1-(4-Methoxy)phenyl-3-methyl-5-pyrazolone
1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5(4H)-one
1-(para-Methoxy)phenyl-3-methyl-5-pyrazolone
2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-60003 [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: 392.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.2±23.2 °C
    Index of Refraction: 1.585
    Molar Refractivity: 57.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 3.20
    ACD/KOC (pH 5.5): 79.97
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 3.21
    ACD/KOC (pH 7.4): 80.12
    Polar Surface Area: 42 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 170.2±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-006  (Modified Grain method)
    Subcooled liquid VP: 9.97E-005 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):  230.3
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -6.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7822
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3532
   Biowin6 (MITI Non-Linear Model):   0.2156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3532
 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):  0.0133 Pa (9.97E-005 mm Hg)
  Log Koa (Koawin est  ): 9.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00809 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7975 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.7
      Log Koc:  2.222 

 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 = 1.335 (BCF = 21.63)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+005  hours   (6541 days)
    Half-Life from Model Lake : 1.713E+006  hours   (7.136E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0408          20.1         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.162           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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