ChemSpider 2D Image | 7-Methyl-1,2,4-benzotriazin-3-amine 1-oxide | C8H8N4O

7-Methyl-1,2,4-benzotriazin-3-amine 1-oxide

  • Molecular FormulaC8H8N4O
  • Average mass176.175 Da
  • Monoisotopic mass176.069809 Da
  • ChemSpider ID522114

More details:

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

1,2,4-Benzotriazin-3-amine, 7-methyl-, 1-oxide [ACD/Index Name]
1-Oxyde de 7-méthyl-1,2,4-benzotriazin-3-amine [French] [ACD/IUPAC Name]
7-Methyl-1,2,4-benzotriazin-3-amin-1-oxid [German] [ACD/IUPAC Name]
7-Methyl-1,2,4-benzotriazin-3-amine 1-oxide [ACD/IUPAC Name]
(3-Methoxy-5-methylphenyl)boronic acid [ACD/IUPAC Name]
1,2,4-Benzotriazin-3-amine,7-methyl-, 1-oxide
27281-74-9 [RN]
3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate
3-Amino-7-methyl-1,2,4-benzotriazine-1-oxide
3-amino-7-methylbenzo[e][1,2,4]triazine 1-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00024042 [DBID]
ZINC00162055 [DBID]
ZINC04240459 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 434.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.4±24.0 °C
Index of Refraction: 1.729
Molar Refractivity: 47.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.67
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.12
Polar Surface Area: 77 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 117.7±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  4.7e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  746.99 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]:  4.921E-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)         :   0.4841
   Biowin2 (Non-Linear Model)     :   0.3021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0934
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0998
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2894 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7968
      Log Koc:  3.901 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.584E+008  hours   (6.599E+006 days)
    Half-Life from Model Lake : 1.728E+009  hours   (7.199E+007 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       7.2e-005        14.8         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

Click to predict properties on the Chemicalize site


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