ChemSpider 2D Image | 1-[1-(3,4-Dimethoxyphenyl)ethyl]-1H-pyrazol-5-amine | C13H17N3O2

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

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID2406205

More details:






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

1-[1-(3,4-Dimethoxyphenyl)ethyl]-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-[1-(3,4-Dimethoxyphenyl)ethyl]-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-[1-(3,4-Diméthoxyphényl)éthyl]-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-5-amine, 1-[1-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
1-(1-(3,4-dimethoxyphenyl)ethyl)-1H-pyrazol-5-amine
1-[(3,4-dimethoxyphenyl)ethyl]pyrazole-5-ylamine
2-[1-(3,4-Dimethoxy-phenyl)-ethyl]-2H-pyrazol-3-ylamine
2-[1-(3,4-dimethoxyphenyl)ethyl]pyrazol-3-amine
957507-57-2 [RN]

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

BAS 06502042 [DBID]
MFCD07186336 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 427.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.6±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.34
ACD/KOC (pH 5.5): 129.60
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.50
ACD/KOC (pH 7.4): 132.82
Polar Surface Area: 62 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 207.6±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-006  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  1389
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1083.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.091E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.8896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2418
   Biowin6 (MITI Non-Linear Model):   0.0934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2315
 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):  0.00501 Pa (3.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0212 
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  0.571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7665 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.1
      Log Koc:  2.204 

 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 = 0.424 (BCF = 2.653)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.853E+007  hours   (3.689E+006 days)
    Half-Life from Model Lake : 9.658E+008  hours   (4.024E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000124        1.26         1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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