ChemSpider 2D Image | 2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-1-(3,4,5-trimethoxybenzylidene)hydrazinium | C13H17N6O4

2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-1-(3,4,5-trimethoxybenzylidene)hydrazinium

  • Molecular FormulaC13H17N6O4
  • Average mass321.311 Da
  • Monoisotopic mass321.130585 Da
  • ChemSpider ID2548492

  • Charge - Charge

More details:

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

1,2,5-Oxadiazole-3-methanamine, 4-amino-α-[2-[(3,4,5-trimethoxyphenyl)methylene]diazan-2-iumylidene]- [ACD/Index Name]
2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylen]-1-(3,4,5-trimethoxybenzyliden)hydrazinium [German] [ACD/IUPAC Name]
2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-1-(3,4,5-trimethoxybenzylidene)hydrazinium [ACD/IUPAC Name]
2-[Amino(4-amino-1,2,5-oxadiazol-3-yl)méthylène]-1-(3,4,5-triméthoxybenzylidène)hydrazinium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 534.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.0±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 5.26
ACD/KOC (pH 5.5): 79.92
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 17.87
ACD/KOC (pH 7.4): 271.62
Polar Surface Area: 145 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) =  -3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 4.79E-011 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):  1e+006
       log Kow used: -3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.073E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.19  (KowWin est)
  Log Kaw used:  -22.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7566
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1798  (months      )
   Biowin4 (Primary Survey Model) :   3.5071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1829
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2581
 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):  6.39E-009 Pa (4.79E-011 mm Hg)
  Log Koa (Koawin est  ): 19.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  470 
       Octanol/air (Koa) model:  6.04E+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 = 225.4288 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 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    :  2361
      Log Koc:  3.373 

 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: -3.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+021  hours   (6.811E+019 days)
    Half-Life from Model Lake : 1.783E+022  hours   (7.431E+020 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       2.5e-013        1.14         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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