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

5-(2-Methoxyphenyl)-2-methylpyrazol-3-amine

  • Molecular FormulaC11H13N3O
  • Average mass203.240 Da
  • Monoisotopic mass203.105865 Da
  • ChemSpider ID2411455

More details:

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

1H-Pyrazol-5-amine, 3-(2-methoxyphenyl)-1-methyl- [ACD/Index Name]
3-(2-Methoxyphenyl)-1-methyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-1-methyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-1-méthyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
5-(2-Methoxy-phenyl)-2-methyl-2H-pyrazol-3-ylamine
5-(2-Methoxyphenyl)-2-methylpyrazol-3-amine
957313-52-9 [RN]
[957313-52-9] [RN]
1-BENZYLPIPERIDINE-4-CARBONITRILE
3-(2-methoxyphenyl)-1-methyl-1h-pyrazol-5-amine(wxc04717)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05664755 [DBID]
BAS 10154132 [DBID]
CCRIS 4693 [DBID]
ZINC02548517 [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: 361.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.6±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: 0.85
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.91
    ACD/KOC (pH 5.5): 108.13
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.98
    ACD/KOC (pH 7.4): 109.88
    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):  358.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-006  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  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 :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-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:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5489
   Biowin2 (Non-Linear Model)     :   0.6139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1869
   Biowin6 (MITI Non-Linear Model):   0.0688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  0.0109 Pa (8.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.00161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00981 
       Mackay model           :  0.0215 
       Octanol/air (Koa) model:  0.114 

 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): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.4
      Log Koc:  2.077 

 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:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.625E+006  hours   (2.76E+005 days)
    Half-Life from Model Lake : 7.227E+007  hours   (3.011E+006 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       0.00142         1.28         1000       
   Water     32.4            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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