ChemSpider 2D Image | 2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-1-{3-methoxy-4-[(2-methyl-3-nitrobenzoyl)oxy]benzylidene}hydrazinium | C19H18N7O6

2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-1-{3-methoxy-4-[(2-methyl-3-nitrobenzoyl)oxy]benzylidene}hydrazinium

  • Molecular FormulaC19H18N7O6
  • Average mass440.389 Da
  • Monoisotopic mass440.131317 Da
  • ChemSpider ID5186599

  • Charge - Charge

More details:

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

2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylen]-1-{3-methoxy-4-[(2-methyl-3-nitrobenzoyl)oxy]benzyliden}hydrazinium [German] [ACD/IUPAC Name]
2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-1-{3-methoxy-4-[(2-methyl-3-nitrobenzoyl)oxy]benzylidene}hydrazinium [ACD/IUPAC Name]
2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)méthylène]-1-{3-méthoxy-4-[(2-méthyl-3-nitrobenzoyl)oxy]benzylidène}hydrazinium [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-3-nitro-, 4-[[2-[amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]hydrazinylidene]methyl]-2-methoxyphenyl ester, conjugate monoacid [ACD/Index Name]
Diazanium, 2-[amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-1-[[3-methoxy-4-[(2-methyl-3-nitrobenzoyl)oxy]phenyl]methylene]- [ACD/Index Name]

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

ZINC02205457 [DBID]

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

Density:
Boiling Point: 727.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 393.9±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 124.96
ACD/KOC (pH 5.5): 736.38
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 497.17
ACD/KOC (pH 7.4): 2929.70
Polar Surface Area: 199 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-018  (Modified Grain method)
    Subcooled liquid VP: 7.95E-015 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):  7491
       log Kow used: -1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  504.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -25.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3599
   Biowin2 (Non-Linear Model)     :   0.3196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9286  (months      )
   Biowin4 (Primary Survey Model) :   3.2331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3322
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7345
 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):  1.06E-012 Pa (7.95E-015 mm Hg)
  Log Koa (Koawin est  ): 23.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+006 
       Octanol/air (Koa) model:  1.95E+011 
   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 =  65.9587 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.946 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    :  2.065E+004
      Log Koc:  4.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.489E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.291  hours  
  Kb Half-Life at pH 7:       8.454  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.467E+023  hours   (2.694E+022 days)
    Half-Life from Model Lake : 7.055E+024  hours   (2.939E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.8e-012        3.89         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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