ChemSpider 2D Image | N-(3-{N-[2-(3-Methoxy-4-nitro-1H-pyrazol-1-yl)propanoyl]ethanehydrazonoyl}phenyl)-5-methyl-2-furamide | C21H22N6O6

N-(3-{N-[2-(3-Methoxy-4-nitro-1H-pyrazol-1-yl)propanoyl]ethanehydrazonoyl}phenyl)-5-methyl-2-furamide

  • Molecular FormulaC21H22N6O6
  • Average mass454.436 Da
  • Monoisotopic mass454.160095 Da
  • ChemSpider ID3428050

More details:

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

1H-Pyrazole-1-acetic acid, 3-methoxy-α-methyl-4-nitro-, 2-[1-[3-[[(5-methyl-2-furanyl)carbonyl]amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
N-(3-{N-[2-(3-Methoxy-4-nitro-1H-pyrazol-1-yl)propanoyl]ethanehydrazonoyl}phenyl)-5-methyl-2-furamid [German] [ACD/IUPAC Name]
N-(3-{N-[2-(3-Methoxy-4-nitro-1H-pyrazol-1-yl)propanoyl]ethanehydrazonoyl}phenyl)-5-methyl-2-furamide [ACD/IUPAC Name]
N-(3-{N-[2-(3-Méthoxy-4-nitro-1H-pyrazol-1-yl)propanoyl]ethanehydrazonoyl}phényl)-5-méthyl-2-furamide [French] [ACD/IUPAC Name]
N-{3-[N-(2-{4-nitro-3-methoxy-1H-pyrazol-1-yl}propanoyl)ethanehydrazonoyl]phenyl}-5-methyl-2-furamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 117.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.26
ACD/KOC (pH 5.5): 549.79
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.26
ACD/KOC (pH 7.4): 549.78
Polar Surface Area: 157 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 323.8±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-016  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.4987
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -16.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6229
   Biowin2 (Non-Linear Model)     :   0.3926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8381  (months      )
   Biowin4 (Primary Survey Model) :   3.2977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4560
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2122
 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):  4.01E-011 Pa (3.01E-013 mm Hg)
  Log Koa (Koawin est  ): 20.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+004 
       Octanol/air (Koa) model:  5.42E+007 
   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 = 135.0762 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 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    :  8656
      Log Koc:  3.937 

 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 = 2.057 (BCF = 113.9)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.965E+015  hours   (1.235E+014 days)
    Half-Life from Model Lake : 3.234E+016  hours   (1.348E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       1.36e-005       1.9          1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.955           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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