ChemSpider 2D Image | 4-(3,4-Dimethoxyphenyl)-1-phenyl-1H-pyrazol-5-amine | C17H17N3O2

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

  • Molecular FormulaC17H17N3O2
  • Average mass295.336 Da
  • Monoisotopic mass295.132080 Da
  • ChemSpider ID670853

More details:

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

1H-Pyrazol-5-amine, 4-(3,4-dimethoxyphenyl)-1-phenyl- [ACD/Index Name]
4-(3,4-Dimethoxyphenyl)-1-phenyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxyphenyl)-1-phenyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
4-(3,4-Diméthoxyphényl)-1-phényl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
4-(3,4-Dimethoxy-phenyl)-2-phenyl-2H-pyrazol-3-ylamine
301353-90-2 [RN]
4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-5-ylamine
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-5-ylamine
4-(3,4-dimethoxyphenyl)-2-phenylpyrazol-3-amine
AC1LG91F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36720042 [DBID]
BAS 00340114 [DBID]
CBDivE_005046 [DBID]
ChemDiv3_000406 [DBID]
EU-0034502 [DBID]
MLS000104771 [DBID]
SMR000054704 [DBID]
ZINC00244560 [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: 464.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.7±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 84.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 33.84
    ACD/KOC (pH 5.5): 432.31
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.00
    ACD/KOC (pH 7.4): 434.37
    Polar Surface Area: 62 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 244.3±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.48E-007 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):  137.9
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7651
   Biowin2 (Non-Linear Model)     :   0.9610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1410
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1145
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 15.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.8232 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2024
      Log Koc:  3.306 

 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 = 1.082 (BCF = 12.08)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.923E+011  hours   (3.301E+010 days)
    Half-Life from Model Lake : 8.643E+012  hours   (3.601E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       6.2e-008        1.84         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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