ChemSpider 2D Image | 4-Nitrophenyl 1,3-diphenyl-1H-pyrazole-4-carboxylate | C22H15N3O4

4-Nitrophenyl 1,3-diphenyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC22H15N3O4
  • Average mass385.372 Da
  • Monoisotopic mass385.106262 Da
  • ChemSpider ID1077891

More details:






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

1,3-Diphényl-1H-pyrazole-4-carboxylate de 4-nitrophényle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1,3-diphenyl-, 4-nitrophenyl ester [ACD/Index Name]
4-Nitrophenyl 1,3-diphenyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
4-Nitrophenyl-1,3-diphenyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
(4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate
1,3-Diphenyl-1H-pyrazole-4-carboxylic acid 4-nitro-phenyl ester
431981-09-8 [RN]
4-nitrophenyl 1,3-diphenylpyrazole-4-carboxylate
c22h15n3o4

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

ZINC01105407 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 606.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.7±30.1 °C
Index of Refraction: 1.652
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4436.56
ACD/KOC (pH 5.5): 14195.45
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4436.56
ACD/KOC (pH 7.4): 14195.45
Polar Surface Area: 90 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 297.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-009 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):  0.2403
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -12.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1550
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2012
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 16.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  1.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8664 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.669E+005
      Log Koc:  5.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.852E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.082  days   
  Kb Half-Life at pH 7:      20.825  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.731 (BCF = 538.6)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+011  hours   (4.947E+009 days)
    Half-Life from Model Lake : 1.295E+012  hours   (5.397E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       6.26e-005       14.4         1000       
   Water     10.1            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.92            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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