ChemSpider 2D Image | 1-Benzyl-3-phenyl-1H-pyrazol-5-amine | C16H15N3

1-Benzyl-3-phenyl-1H-pyrazol-5-amine

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID596552

More details:

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

1-Benzyl-3-phenyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-Benzyl-3-phenyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-Benzyl-3-phényl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-5-amine, 3-phenyl-1-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-5-phenyl-2H-pyrazol-3-ylamine
3528-41-4 [RN]
[3528-41-4] [RN]
1H-pyrazol-5-amine, 3-phenyl-1-(phenylmethyl)
2-benzyl-5-phenylpyrazol-3-amine
3-phenyl-1-benzylpyrazole-5-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1404/0062714 [DBID]
BAS 00831408 [DBID]
ZINC00051456 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 480.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.4±27.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 77.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.33
    ACD/KOC (pH 5.5): 865.10
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.09
    ACD/KOC (pH 7.4): 872.48
    Polar Surface Area: 44 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 216.9±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  47.7
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.015E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.7613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0624
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 11.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  0.0501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6926
      Log Koc:  3.841 

 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 = 1.734 (BCF = 54.17)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.344E+006  hours   (2.227E+005 days)
    Half-Life from Model Lake :  5.83E+007  hours   (2.429E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.00173         1.28         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.409           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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