ChemSpider 2D Image | 2-Methyl-N-{3-[(1Z)-N-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}ethanehydrazonoyl]phenyl}propanamide | C21H22N6O5

2-Methyl-N-{3-[(1Z)-N-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}ethanehydrazonoyl]phenyl}propanamide

  • Molecular FormulaC21H22N6O5
  • Average mass438.437 Da
  • Monoisotopic mass438.165161 Da
  • ChemSpider ID4560160
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Furancarboxylic acid, 5-[(4-nitro-1H-pyrazol-1-yl)methyl]-, 2-[(1Z)-1-[3-[(2-methyl-1-oxopropyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
2-Methyl-N-{3-[(1Z)-N-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}ethanehydrazonoyl]phenyl}propanamid [German] [ACD/IUPAC Name]
2-Methyl-N-{3-[(1Z)-N-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furoyl}ethanehydrazonoyl]phenyl}propanamide [ACD/IUPAC Name]
2-Méthyl-N-{3-[(1Z)-N-{5-[(4-nitro-1H-pyrazol-1-yl)méthyl]-2-furoyl}ethanehydrazonoyl]phényl}propanamide [French] [ACD/IUPAC Name]
2-methyl-N-(3-{(1Z)-1-[2-({5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}carbonyl)hydrazinylidene]ethyl}phenyl)propanamide
2-METHYL-N-{3-[(1Z)-1-[({5-[(4-NITRO-1H-PYRAZOL-1-YL)METHYL]FURAN-2-YL}FORMAMIDO)IMINO]ETHYL]PHENYL}PROPANAMIDE
2-METHYL-N-{3-[(1Z)-1-[({5-[(4-NITROPYRAZOL-1-YL)METHYL]FURAN-2-YL}FORMAMIDO)IMINO]ETHYL]PHENYL}PROPANAMIDE
490033-01-7 [RN]
CHEMBL3210994
MolPort-019-726-234
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15605798 [DBID]
MLS000699320 [DBID]
SMR000227452 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 116.1±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.63
    ACD/KOC (pH 5.5): 314.20
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.63
    ACD/KOC (pH 7.4): 314.19
    Polar Surface Area: 147 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 318.3±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) =  3.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  678.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  295.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.05E-016  (Modified Grain method)
        Subcooled liquid VP: 6.31E-013 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):  1.289
           log Kow used: 3.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.594 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.44E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.708E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.22  (KowWin est)
      Log Kaw used:  -15.413  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.633
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4439
       Biowin2 (Non-Linear Model)     :   0.0459
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0065  (months      )
       Biowin4 (Primary Survey Model) :   3.3122  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6926
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1212
     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):  8.41E-011 Pa (6.31E-013 mm Hg)
      Log Koa (Koawin est  ): 18.633
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.57E+004 
           Octanol/air (Koa) model:  1.05E+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 = 132.7108 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.967 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    :  2.152E+004
          Log Koc:  4.333 
    
     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 = 1.776 (BCF = 59.66)
           log Kow used: 3.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.299E+014  hours   (5.411E+012 days)
        Half-Life from Model Lake : 1.417E+015  hours   (5.903E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.06  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.92  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       0.000145        1.93         1000       
       Water     9.88            1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  0.421           1.3e+004     0          
         Persistence Time: 2.75e+003 hr
    
    
    
    
                        

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