ChemSpider 2D Image | 4-(3,4-Dimethoxyphenyl)-3-ethyl-1-methyl-1H-pyrazol-5-amine | C14H19N3O2

4-(3,4-Dimethoxyphenyl)-3-ethyl-1-methyl-1H-pyrazol-5-amine

  • Molecular FormulaC14H19N3O2
  • Average mass261.320 Da
  • Monoisotopic mass261.147736 Da
  • ChemSpider ID4987500

More details:

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

1H-Pyrazol-5-amine, 4-(3,4-dimethoxyphenyl)-3-ethyl-1-methyl- [ACD/Index Name]
4-(3,4-Dimethoxyphenyl)-3-ethyl-1-methyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxyphenyl)-3-ethyl-1-methyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
4-(3,4-Diméthoxyphényl)-3-éthyl-1-méthyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
957514-04-4 [RN]
4-(3,4-Dimethoxy-phenyl)-5-ethyl-2-methyl-2H-pyrazol-3-ylamine
4-(3,4-dimethoxyphenyl)-5-ethyl-2-methylpyrazol-3-amine

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

ASN 06804301 [DBID]
MFCD04324775 [DBID]
ZINC04968319 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.7±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: 1.98
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.83
ACD/KOC (pH 5.5): 213.27
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.45
ACD/KOC (pH 7.4): 223.58
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):  405.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-007  (Modified Grain method)
    Subcooled liquid VP: 6.09E-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):  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 :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-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:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7079
   Biowin2 (Non-Linear Model)     :   0.9216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1381
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1879
 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):  0.000812 Pa (6.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  0.0753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2112 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.2
      Log Koc:  2.443 

 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:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.604E+007  hours   (3.585E+006 days)
    Half-Life from Model Lake : 9.387E+008  hours   (3.911E+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       0.000118        3.6          1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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