ChemSpider 2D Image | 3-(4-Aminophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine | C16H16N4

3-(4-Aminophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID687514

More details:






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

1H-Pyrazol-5-amine, 3-(4-aminophenyl)-1-(4-methylphenyl)- [ACD/Index Name]
3-(4-Aminophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-(4-Aminophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-(4-Aminophényl)-1-(4-méthylphényl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
223518-72-7 [RN]
3-(4-aminophenyl)-1-(p-tolyl)-1H-pyrazol-5-amine
5-(4-aminophenyl)-2-(4-methylphenyl)pyrazol-3-amine
5-(4-AMINO-PHENYL)-2-PARA-TOLYL-2H-PYRAZOL-3-YLAMINE
5-(4-Amino-phenyl)-2-p-tolyl-2H-pyrazol-3-ylamine

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

BAS 01390179 [DBID]
CBDivE_015745 [DBID]
MFCD00591600 [DBID]
MLS000115378 [DBID]
SMR000092503 [DBID]
ZINC00283354 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.8±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.69
ACD/KOC (pH 5.5): 301.74
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.34
ACD/KOC (pH 7.4): 311.15
Polar Surface Area: 70 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 212.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  213.6
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.087E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -14.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2089
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9502
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 16.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  8.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+004
      Log Koc:  4.002 

 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 = 1.071 (BCF = 11.77)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.703E+012  hours   (2.793E+011 days)
    Half-Life from Model Lake : 7.313E+013  hours   (3.047E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       9.86e-009       1.28         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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