ChemSpider 2D Image | MFCD03418142 | C19H17N7O6

MFCD03418142

  • Molecular FormulaC19H17N7O6
  • Average mass439.382 Da
  • Monoisotopic mass439.124023 Da
  • ChemSpider ID7936968

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 3-methyl-4-nitro-, 2-[(1E)-[4-methoxy-3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]phenyl]methylene]hydrazide [ACD/Index Name]
MFCD03418142
N'-((E)-{4-METHOXY-3-[(3-NITRO-1H-1,2,4-TRIAZOL-1-YL)METHYL]PHENYL}METHYLIDENE)-3-METHYL-4-NITROBENZOHYDRAZIDE
N'-[(E)-{4-Methoxy-3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]phenyl}methylen]-3-methyl-4-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{4-Methoxy-3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]phenyl}methylene]-3-methyl-4-nitrobenzohydrazide [ACD/IUPAC Name]
N'-[(E)-{4-Méthoxy-3-[(3-nitro-1H-1,2,4-triazol-1-yl)méthyl]phényl}méthylène]-3-méthyl-4-nitrobenzohydrazide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 111.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.07
ACD/KOC (pH 5.5): 242.62
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.06
ACD/KOC (pH 7.4): 242.48
Polar Surface Area: 173 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 295.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-015  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  4.747
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.773E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -17.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1149
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7560  (months      )
   Biowin4 (Primary Survey Model) :   3.0056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7410
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5076
 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):  4.53E-010 Pa (3.4E-012 mm Hg)
  Log Koa (Koawin est  ): 19.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+003 
       Octanol/air (Koa) model:  8.99E+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 =  41.1471 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.37E+005
      Log Koc:  5.640 

 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 = 1.260 (BCF = 18.19)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.178E+015  hours   (2.158E+014 days)
    Half-Life from Model Lake : 5.649E+016  hours   (2.354E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       7.15e-007       6.24         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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