ChemSpider 2D Image | 3-methyl-1-(4-nitrophenyl)triaz-1-ene | C7H8N4O2

3-methyl-1-(4-nitrophenyl)triaz-1-ene

  • Molecular FormulaC7H8N4O2
  • Average mass180.164 Da
  • Monoisotopic mass180.064728 Da
  • ChemSpider ID85286

More details:






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

(1E)-1-Methyl-3-(4-nitrophenyl)-1-triazen [German] [ACD/IUPAC Name]
(1E)-1-Methyl-3-(4-nitrophenyl)-1-triazene [ACD/IUPAC Name]
(1E)-1-Méthyl-3-(4-nitrophényl)-1-triazène [French] [ACD/IUPAC Name]
1-Triazene, 1-methyl-3-(4-nitrophenyl)-, (1E)- [ACD/Index Name]
1-triazene, 3-methyl-1-(4-nitrophenyl)-
3-methyl-1-(4-nitrophenyl)triaz-1-ene
1-(4-nitrophenyl)-3-methyltriazene
1-Triazene, 1-methyl-3- (4-nitrophenyl)-
1-Triazene, 1-methyl-3-(4-nitrophenyl)-
1-Triazene, 1-methyl-3-(4-nitrophenyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 279560 [DBID]
NSC279560 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 292.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 130.4±27.9 °C
Index of Refraction: 1.609
Molar Refractivity: 46.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.87
ACD/KOC (pH 5.5): 554.91
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.87
ACD/KOC (pH 7.4): 554.91
Polar Surface Area: 83 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 135.4±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-012  (Modified Grain method)
    Subcooled liquid VP: 2.96E-010 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):  2.535e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.066E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -16.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.6073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1972
   Biowin6 (MITI Non-Linear Model):   0.1246
 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):  3.95E-008 Pa (2.96E-010 mm Hg)
  Log Koa (Koawin est  ): 17.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76 
       Octanol/air (Koa) model:  5.52E+004 
   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 =   9.2561 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.867 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    :  136.4
      Log Koc:  2.135 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+015  hours   (1.23E+014 days)
    Half-Life from Model Lake :  3.22E+016  hours   (1.342E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.56e-008       27.7         1000       
   Water     37.7            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr




                    

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