ChemSpider 2D Image | 1,2,4-Benzotriazin-3-amine 1-oxide | C7H6N4O

1,2,4-Benzotriazin-3-amine 1-oxide

  • Molecular FormulaC7H6N4O
  • Average mass162.149 Da
  • Monoisotopic mass162.054153 Da
  • ChemSpider ID71783

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

1,2,4-Benzotriazin-3-amin-1-oxid [German] [ACD/IUPAC Name]
1,2,4-Benzotriazin-3-amine 1-oxide [ACD/IUPAC Name]
1,2,4-Benzotriazin-3-amine, 1-oxide [ACD/Index Name]
1-Oxyde de -1,2,4-benzotriazin-3-amine [French] [ACD/IUPAC Name]
226-559-2 [EINECS]
3-amino-1,2,4-benzotriazine-1-oxide
5424-06-6 [RN]
[5424-06-6] [RN]
1,2,4-Benzotriazine, 3-amino-, 1-oxide
1-oxido-1,2,4-benzotriazin-1-ium-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06.06.5424 [DBID]
NSC13158 [DBID]
SR 4317 [DBID]
ZINC00006099 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 433.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.9±24.0 °C
    Index of Refraction: 1.769
    Molar Refractivity: 42.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -2.05
    ACD/LogD (pH 5.5): -1.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.14
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.25
    Polar Surface Area: 77 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 75.0±7.0 dyne/cm
    Molar Volume: 102.4±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-006  (Modified Grain method)
    Subcooled liquid VP: 3.51E-005 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):  1.606e+005
       log Kow used: -0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.061E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4361
   Biowin2 (Non-Linear Model)     :   0.2288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1019
   Biowin6 (MITI Non-Linear Model):   0.0507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.00468 Pa (3.51E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3477 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.443E+008  hours   (1.018E+007 days)
    Half-Life from Model Lake : 2.665E+009  hours   (1.11E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.4e-005        4.64         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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