ChemSpider 2D Image | 5-Nitrobenzotriazole | C6H4N4O2

5-Nitrobenzotriazole

  • Molecular FormulaC6H4N4O2
  • Average mass164.122 Da
  • Monoisotopic mass164.033432 Da
  • ChemSpider ID55240

More details:






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

219-047-5 [EINECS]
2338-12-7 [RN]
2H-1,2,3-Benzotriazole, 5-nitro- [ACD/Index Name]
5-Nitro-1H-benzotriazole [ACD/IUPAC Name]
5-Nitro-2H-benzotriazol [German] [ACD/IUPAC Name]
5-Nitro-2H-benzotriazole [French] [ACD/IUPAC Name]
5-Nitro-2H-benzotriazole [ACD/IUPAC Name]
5-Nitrobenzotriazole
[2338-12-7] [RN]
1H-Benzotriazole, 5-nitro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07.12.2338 [DBID]
160318 [DBID]
2338/12/7 0:00:00 [DBID]
AE-641/30196002 [DBID]
AI3-17342 [DBID]
AIDS021215 [DBID]
AIDS-021215 [DBID]
AIDS159941 [DBID]
AIDS-159941 [DBID]
CCRIS 4693 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31001]
    • Safety:

      20/21/22 Novochemy [NC-31001]
      20/21/36/37/39 Novochemy [NC-31001]
      GHS07; GHS09 Novochemy [NC-31001]
      H332; H403 Novochemy [NC-31001]
      P332+P313; P305+P351+P338 Novochemy [NC-31001]
      R52/53 Novochemy [NC-31001]
      Warning Novochemy [NC-31001]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 392.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.3±25.7 °C
Index of Refraction: 1.761
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 124.17
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 29.77
Polar Surface Area: 87 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 97.2±3.0 dyne/cm
Molar Volume: 100.2±3.0 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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-013  (Modified Grain method)
    Subcooled liquid VP: 5.23E-011 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):  7.079e+005
       log Kow used: -1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -17.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.6601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8342  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2363
   Biowin6 (MITI Non-Linear Model):   0.1644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1121
 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):  6.97E-009 Pa (5.23E-011 mm Hg)
  Log Koa (Koawin est  ): 15.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  430 
       Octanol/air (Koa) model:  2.26E+003 
   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 =   0.2138 E-12 cm3/molecule-sec
      Half-Life =    50.029 Days (12-hr day; 1.5E6 OH/cm3)
   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    :  4920
      Log Koc:  3.692 

 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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.702E+015  hours   (1.959E+014 days)
    Half-Life from Model Lake :  5.13E+016  hours   (2.137E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.3e-008        1.2e+003     1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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