ChemSpider 2D Image | 3-Methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine | C16H14N4O2

3-Methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine

  • Molecular FormulaC16H14N4O2
  • Average mass294.308 Da
  • Monoisotopic mass294.111664 Da
  • ChemSpider ID1061183

More details:

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

1H-Pyrazol-5-amine, 3-methyl-1-(4-nitrophenyl)-4-phenyl- [ACD/Index Name]
2H-Pyrazole, 3-amino-5-methyl-2-(4-nitrophenyl)-4-phenyl-
3-Methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-Methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-Méthyl-1-(4-nitrophényl)-4-phényl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
[5-methyl-2-(4-nitrophenyl)-4-phenyl-pyrazol-3-yl]amine
3-methyl-1-(4-nitrophenyl)-4-phenyl-1{H}-pyrazol-5-amine
3-methyl-1-(4-nitrophenyl)-4-phenylpyrazole-5-ylamine
5-Amino-3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazole
5-Methyl-2-(4-nitro-phenyl)-4-phenyl-2H-pyrazol-3-ylamine
More...

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

ZERO/005008 [DBID]
ZINC01076018 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 483.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 83.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.64
ACD/KOC (pH 5.5): 1055.42
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.92
ACD/KOC (pH 7.4): 1057.92
Polar Surface Area: 90 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 221.4±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-017  (Modified Grain method)
    Subcooled liquid VP: 7.31E-015 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):  2535
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -22.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5560
   Biowin2 (Non-Linear Model)     :   0.3283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2180
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8919
 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):  9.75E-013 Pa (7.31E-015 mm Hg)
  Log Koa (Koawin est  ): 23.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+006 
       Octanol/air (Koa) model:  9.25E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2476 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.195E+004
      Log Koc:  4.505 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+021  hours   (9.55E+019 days)
    Half-Life from Model Lake :   2.5E+022  hours   (1.042E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.4e-009        6.38         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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