ChemSpider 2D Image | (4-{5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}-1-piperazinyl)(2-furyl)methanone | C20H21N5O6

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

  • Molecular FormulaC20H21N5O6
  • Average mass427.411 Da
  • Monoisotopic mass427.149170 Da
  • ChemSpider ID865282

More details:






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

(4-{5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}-1-piperazinyl)(2-furyl)methanon [German] [ACD/IUPAC Name]
(4-{5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}-1-piperazinyl)(2-furyl)methanone [ACD/IUPAC Name]
(4-{5-[(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-2-furoyl}-1-pipérazinyl)(2-furyl)méthanone [French] [ACD/IUPAC Name]
(4-{5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}piperazin-1-yl)(2-furyl)methanone
Methanone, [5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furanyl][4-(2-furanylcarbonyl)-1-piperazinyl]- [ACD/Index Name]
[5-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-furan-2-yl]-[4-(furan-2-carbonyl)-piperazin-1-yl]-methanone
{5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}[4-(furan-2-ylcarbonyl)piperazin-1-yl]methanone
1-(2-furoyl)-4-[5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furoyl]piperazine
1-{5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}-4-(2-furoyl)piperazine
VBEGDYOIYWHPHY-UHFFFAOYSA-N

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

AK-968/41925773 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 661.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.8±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.89
ACD/KOC (pH 5.5): 138.51
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.89
ACD/KOC (pH 7.4): 138.51
Polar Surface Area: 131 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 288.5±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  327.6
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.034E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -15.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7687
   Biowin2 (Non-Linear Model)     :   0.7246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8269  (months      )
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3465
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2218
 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):  1.95E-008 Pa (1.46E-010 mm Hg)
  Log Koa (Koawin est  ): 15.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  154 
       Octanol/air (Koa) model:  2.24E+003 
   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 = 214.7053 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 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    :  1.056E+004
      Log Koc:  4.024 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+014  hours   (6.227E+012 days)
    Half-Life from Model Lake :  1.63E+015  hours   (6.793E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.57e-007       1.2          1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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