ChemSpider 2D Image | 3,3-Dimethyl-1-(4-nitrophenyl)-1-triazene | C8H10N4O2

3,3-Dimethyl-1-(4-nitrophenyl)-1-triazene

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID73673

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-nitrophenyl)-3,3-dimethyltriazene
(1E)-3,3-Dimethyl-1-(4-nitrophenyl)-1-triazen [German] [ACD/IUPAC Name]
(1E)-3,3-Dimethyl-1-(4-nitrophenyl)-1-triazene [ACD/IUPAC Name]
(1E)-3,3-Diméthyl-1-(4-nitrophényl)-1-triazène [French] [ACD/IUPAC Name]
1-Triazene, 3,3-dimethyl-1-(4-nitrophenyl)-, (1E)- [ACD/Index Name]
3,3-Dimethyl-1-(4-nitrophenyl)-1-triazene [ACD/IUPAC Name]
7227-92-1 [RN]
Triazene, 3,3-dimethyl-1- (p-nitrophenyl)-
(E)-3,3-Dimethyl-1-(4-nitrophenyl)triaz-1-ene
1- (p-Nitrophenyl)-3,3-dimethyltriazen
More...

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

AIDS026794 [DBID]
AIDS-026794 [DBID]
CCRIS 2076 [DBID]
NSC 408428 [DBID]
NSC408428 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 301.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.3±28.4 °C
Index of Refraction: 1.581
Molar Refractivity: 52.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.51
ACD/KOC (pH 5.5): 1003.37
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.51
ACD/KOC (pH 7.4): 1003.37
Polar Surface Area: 74 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 156.7±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-009 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):  4.451e+004
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -16.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6546
   Biowin2 (Non-Linear Model)     :   0.5589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1558
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1425
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  1.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6948 E-12 cm3/molecule-sec
      Half-Life =     3.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119
      Log Koc:  2.076 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+015  hours   (5.816E+013 days)
    Half-Life from Model Lake : 1.523E+016  hours   (6.345E+014 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       7.83e-009       95.3         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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