ChemSpider 2D Image | 2-(4-methoxyphenyl)-5-methylpyrazol-3-amine | C11H13N3O

2-(4-methoxyphenyl)-5-methylpyrazol-3-amine

  • Molecular FormulaC11H13N3O
  • Average mass203.240 Da
  • Monoisotopic mass203.105865 Da
  • ChemSpider ID4328734

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

1-(4-Methoxyphenyl)-3-methyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-3-methyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-3-méthyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-5-amine, 1-(4-methoxyphenyl)-3-methyl- [ACD/Index Name]
2-(4-methoxyphenyl)-5-methylpyrazol-3-amine
91331-86-1 [RN]
[2-(4-methoxyphenyl)-5-methyl-pyrazol-3-yl]amine
[91331-86-1] [RN]
1-(4-Methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-3-methyl-1H-pyrazol-5-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02091541 [DBID]
BAS 10149063 [DBID]
ZINC05926166 [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: 369.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.1±25.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 58.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.21
    ACD/KOC (pH 5.5): 181.04
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.72
    ACD/KOC (pH 7.4): 190.13
    Polar Surface Area: 53 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 169.7±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  2063
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3994.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -10.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6036
   Biowin2 (Non-Linear Model)     :   0.7390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2280
   Biowin6 (MITI Non-Linear Model):   0.0896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1922
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 12.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117
      Log Koc:  2.068 

 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 = 0.481 (BCF = 3.027)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+009  hours   (1.122E+008 days)
    Half-Life from Model Lake : 2.937E+010  hours   (1.224E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.55e-006       1.28         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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