ChemSpider 2D Image | (1E)-3-Hydroxy-3-methyl-1-(2-nitrophenyl)-1-triazene | C7H8N4O3

(1E)-3-Hydroxy-3-methyl-1-(2-nitrophenyl)-1-triazene

  • Molecular FormulaC7H8N4O3
  • Average mass196.163 Da
  • Monoisotopic mass196.059647 Da
  • ChemSpider ID112034

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-3-Hydroxy-3-methyl-1-(2-nitrophenyl)-1-triazen [German] [ACD/IUPAC Name]
(1E)-3-Hydroxy-3-methyl-1-(2-nitrophenyl)-1-triazene [ACD/IUPAC Name]
(1E)-3-Hydroxy-3-méthyl-1-(2-nitrophényl)-1-triazène [French] [ACD/IUPAC Name]
1-Triazene, 3-hydroxy-3-methyl-1-(2-nitrophenyl)-, (1E)- [ACD/Index Name]
(1e)-3-hydroxy-3-methyl-1-(2-nitrophenyl)triaz-1-ene
1-METHYL-3-(2-NITROPHENYL)TRIAZ-1-ENE N-OXIDE
1-methyl-3-(2-nitrophenyl)triazene N-oxide
96603-22-4 [RN]
MNTO

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

Density: 1.4±0.1 g/cm3
Boiling Point: 355.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 168.7±28.4 °C
Index of Refraction: 1.618
Molar Refractivity: 48.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.65
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.42
ACD/KOC (pH 7.4): 145.88
Polar Surface Area: 94 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 138.8±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  1.388e+005
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5453e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -19.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6537
   Biowin2 (Non-Linear Model)     :   0.5520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7634  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0629
 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):  3.11E-010 Pa (2.33E-012 mm Hg)
  Log Koa (Koawin est  ): 19.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+003 
       Octanol/air (Koa) model:  3.03E+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 =   1.4300 E-12 cm3/molecule-sec
      Half-Life =     7.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.757 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    :  161.7
      Log Koc:  2.209 

 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 = 1.000 (BCF = 10)
       log Kow used: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.54E+018  hours   (6.415E+016 days)
    Half-Life from Model Lake :  1.68E+019  hours   (6.998E+017 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       7.42e-009       180          1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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