ChemSpider 2D Image | 1-(4-NITROBENZYL)-3-P-TOLYLTRIAZENE | C14H14N4O2

1-(4-NITROBENZYL)-3-P-TOLYLTRIAZENE

  • Molecular FormulaC14H14N4O2
  • Average mass270.287 Da
  • Monoisotopic mass270.111664 Da
  • ChemSpider ID497065

More details:

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

1-p-Nitrobenzyl-3-p-tolyltriazene
(1E)-1-(4-Methylphenyl)-3-(4-nitrobenzyl)-1-triazene
(1E)-3-(4-Methylphenyl)-1-(4-nitrobenzyl)-1-triazen [German] [ACD/IUPAC Name]
(1E)-3-(4-Methylphenyl)-1-(4-nitrobenzyl)-1-triazene [ACD/IUPAC Name]
(1E)-3-(4-Méthylphényl)-1-(4-nitrobenzyl)-1-triazène [French] [ACD/IUPAC Name]
1-(4-NITROBENZYL)-3-P-TOLYLTRIAZENE
1-triazene, 1-(4-methylphenyl)-3-[(4-nitrophenyl)methyl]-, (1E)-
1-triazene, 3-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]-
1-Triazene, 3-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]-, (1E)- [ACD/Index Name]
3-(4-methylphenyl)-1-(4-nitrobenzyl)triaz-1-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WZ57ABQ3G1 [DBID]
CCRIS 4693 [DBID]
UNII:WZ57ABQ3G1 [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: 419.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.2±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1034.77
ACD/KOC (pH 5.5): 5007.39
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1034.88
ACD/KOC (pH 7.4): 5007.94
Polar Surface Area: 83 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 219.6±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-015  (Modified Grain method)
    Subcooled liquid VP: 3.22E-013 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):  99.39
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.663E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -18.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6731
   Biowin2 (Non-Linear Model)     :   0.4337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7442
 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):  4.29E-011 Pa (3.22E-013 mm Hg)
  Log Koa (Koawin est  ): 20.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E+004 
       Octanol/air (Koa) model:  1.1E+008 
   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 =  54.3984 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.359 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    :  8885
      Log Koc:  3.949 

 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 = 1.335 (BCF = 21.63)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.052E+016  hours   (1.688E+015 days)
    Half-Life from Model Lake :  4.42E+017  hours   (1.842E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       9.13e-007       4.72         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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