ChemSpider 2D Image | {5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furyl}[4-(4-methoxyphenyl)-1-piperazinyl]methanone | C22H25N5O5

{5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furyl}[4-(4-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC22H25N5O5
  • Average mass439.464 Da
  • Monoisotopic mass439.185577 Da
  • ChemSpider ID863427

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

{5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furyl}[4-(4-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
{5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furyl}[4-(4-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
{5-[(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-2-furyl}[4-(4-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
{5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furyl}[4-(4-methoxyphenyl)piperazin-1-yl]methanone
Methanone, [5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furanyl][4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
[5-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-furan-2-yl]-[4-(4-methoxy-phenyl)-piperazin-1-yl]-methanone
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
{5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}[4-(4-methoxyphenyl)piperazin-1-yl]methanone
1-[5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furoyl]-4-(4-methoxyphenyl)piperazine
1-{5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}-4-(4-methoxyphenyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41922988 [DBID]
ZINC00652777 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 668.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 117.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.83
    ACD/KOC (pH 5.5): 593.68
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.38
    ACD/KOC (pH 7.4): 599.83
    Polar Surface Area: 110 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 322.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.49E-010 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):  2.45
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.112E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -16.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4794
   Biowin2 (Non-Linear Model)     :   0.1336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3900
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7258
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 18.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  1.87E+006 
   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 = 247.8240 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 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    :  1.205E+004
      Log Koc:  4.081 

 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 = 1.518 (BCF = 32.99)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.051E+014  hours   (2.105E+013 days)
    Half-Life from Model Lake :  5.51E+015  hours   (2.296E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       3.26e-008       1.04         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr

    Click to predict properties on the Chemicalize site


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