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Search term: MF = 'C_{22}H_{21}N_{5}O_{4}'
ChemSpider 2D Image | (1-Ethyl-4-nitro-1H-pyrazol-3-yl)[5-(2-hydroxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone | C22H21N5O4

(1-Ethyl-4-nitro-1H-pyrazol-3-yl)[5-(2-hydroxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone

  • Molecular FormulaC22H21N5O4
  • Average mass419.433 Da
  • Monoisotopic mass419.159363 Da
  • ChemSpider ID3960579

More details:

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

(1-Ethyl-4-nitro-1H-pyrazol-3-yl)[5-(2-hydroxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]methanon [German] [ACD/IUPAC Name]
(1-Ethyl-4-nitro-1H-pyrazol-3-yl)[5-(2-hydroxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone [ACD/IUPAC Name]
(1-Éthyl-4-nitro-1H-pyrazol-3-yl)[5-(2-hydroxyphényl)-3-(4-méthylphényl)-4,5-dihydro-1H-pyrazol-1-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4,5-dihydro-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-1H-pyrazol-1-yl](1-ethyl-4-nitro-1H-pyrazol-3-yl)- [ACD/Index Name]
(1-Ethyl-4-nitro-1H-pyrazol-3-yl)-[5-(2-hydroxy-phenyl)-3-p-tolyl-4,5-dihydro-pyrazol-1-yl]-methanone
1-ethyl-4-nitropyrazol-3-yl 5-(2-hydroxyphenyl)-3-(4-methylphenyl)(2-pyrazolinyl) ketone
2-[1-[(1-ethyl-4-nitro-1H-pyrazol-3-yl)carbonyl]-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 593.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 312.6±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.61
ACD/KOC (pH 5.5): 755.02
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.32
ACD/KOC (pH 7.4): 752.02
Polar Surface Area: 117 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 301.6±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-014  (Modified Grain method)
    Subcooled liquid VP: 5.43E-012 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):  0.3753
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -16.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4133
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0842  (months      )
   Biowin4 (Primary Survey Model) :   3.1054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4838
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6684
 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):  7.24E-010 Pa (5.43E-012 mm Hg)
  Log Koa (Koawin est  ): 21.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+003 
       Octanol/air (Koa) model:  6.3E+008 
   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 =  72.6223 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.137E+005
      Log Koc:  5.617 

 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 = 2.889 (BCF = 774.8)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+015  hours   (1.146E+014 days)
    Half-Life from Model Lake :     3E+016  hours   (1.25E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       5.44e-007       3.54         1000       
   Water     7.28            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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