ChemSpider 2D Image | (1-Ethyl-4-nitro-1H-pyrazol-3-yl)[5-(2-hydroxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone | C19H17N5O4S

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

  • Molecular FormulaC19H17N5O4S
  • Average mass411.434 Da
  • Monoisotopic mass411.100128 Da
  • ChemSpider ID2832672

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-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]methanon [German] [ACD/IUPAC Name]
(1-Ethyl-4-nitro-1H-pyrazol-3-yl)[5-(2-hydroxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone [ACD/IUPAC Name]
(1-Éthyl-4-nitro-1H-pyrazol-3-yl)[5-(2-hydroxyphényl)-3-(2-thiényl)-4,5-dihydro-1H-pyrazol-1-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4,5-dihydro-5-(2-hydroxyphenyl)-3-(2-thienyl)-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-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-methanone
(1-ethyl-4-nitropyrazol-3-yl)-[(3R)-3-(2-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
(1-ethyl-4-nitropyrazol-3-yl)-[3-(2-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
1-ethyl-4-nitropyrazol-3-yl 5-(2-hydroxyphenyl)-3-(2-thienyl)(2-pyrazolinyl) ketone
2-[1-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
2-[1-[(1-ethyl-4-nitro-1H-pyrazol-3-yl)carbonyl]-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 595.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 313.8±32.9 °C
    Index of Refraction: 1.745
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.84
    ACD/KOC (pH 5.5): 326.71
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.75
    ACD/KOC (pH 7.4): 325.41
    Polar Surface Area: 145 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 268.8±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  1.759
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.171E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -17.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3624
   Biowin2 (Non-Linear Model)     :   0.0117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1767  (months      )
   Biowin4 (Primary Survey Model) :   3.1854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5097
   Biowin6 (MITI Non-Linear Model):   0.0001
 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):  1.06E-009 Pa (7.96E-012 mm Hg)
  Log Koa (Koawin est  ): 20.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+003 
       Octanol/air (Koa) model:  2.38E+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 =  87.3755 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 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    :  1.385E+005
      Log Koc:  5.141 

 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 = 2.329 (BCF = 213.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.524E+015  hours   (2.302E+014 days)
    Half-Life from Model Lake : 6.026E+016  hours   (2.511E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.97e-007       2.94         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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