ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-3,5-dimethyl-1H-pyrazol-4-amine | C14H19N3O2

1-(3,4-Dimethoxybenzyl)-3,5-dimethyl-1H-pyrazol-4-amine

  • Molecular FormulaC14H19N3O2
  • Average mass261.320 Da
  • Monoisotopic mass261.147736 Da
  • ChemSpider ID3902393

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

1-(3,4-Dimethoxybenzyl)-3,5-dimethyl-1H-pyrazol-4-amin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-3,5-dimethyl-1H-pyrazol-4-amine [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-3,5-diméthyl-1H-pyrazol-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-4-amine, 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl- [ACD/Index Name]
[956786-53-1] [RN]
1-(3,4-Dimethoxy-benzyl)-3,5-dimethyl-1H-pyrazol
1-(3,4-Dimethoxy-benzyl)-3,5-dimethyl-1H-pyrazol-4-ylamine
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-amine
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-pyrazol-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12768326 [DBID]
ZINC02537764 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 433.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.9±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 72.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.03
    ACD/KOC (pH 5.5): 203.57
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.63
    ACD/KOC (pH 7.4): 213.76
    Polar Surface Area: 62 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 222.8±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  306.4
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.374E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -9.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7625
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2208  (months      )
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2820
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 11.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.0865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0863 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.2
      Log Koc:  2.414 

 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 = 0.945 (BCF = 8.809)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.88E+007  hours   (4.117E+006 days)
    Half-Life from Model Lake : 1.078E+009  hours   (4.491E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       6.91e-005       3.02         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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