ChemSpider 2D Image | 4-Azido-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline | C11H12N7O2

4-Azido-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline

  • Molecular FormulaC11H12N7O2
  • Average mass273.251 Da
  • Monoisotopic mass273.097412 Da
  • ChemSpider ID2300281

More details:

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

1H-Imidazole-5-ethanamine, N-(4-azido-2-nitrophenyl)- [ACD/Index Name]
4-Azido-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroanilin [German] [ACD/IUPAC Name]
4-Azido-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline [ACD/IUPAC Name]
4-Azido-N-[2-(1H-imidazol-5-yl)éthyl]-2-nitroaniline [French] [ACD/IUPAC Name]
1H-Imidazole-4-ethanamine, N-(4-azido-2-nitrophenyl)-
4(5)-(2-(4-AZIDO-2-NITRO(PHENYLAMINO))ETHYL)IMIDAZOLE
4(5)-(2-(4-Azido-2-nitroanilino)ethyl)imidazole
4-Anaei
83539-24-6 [RN]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 12.07
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 36.71
ACD/KOC (pH 7.4): 380.93
Polar Surface Area: 99 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  820.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-024  (Modified Grain method)
    Subcooled liquid VP: 1.03E-020 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):  1e+006
       log Kow used: -6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1526.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.280E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.84  (KowWin est)
  Log Kaw used:  -22.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4374
   Biowin2 (Non-Linear Model)     :   0.0971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2389
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4524
 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):  1.37E-018 Pa (1.03E-020 mm Hg)
  Log Koa (Koawin est  ): 15.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+012 
       Octanol/air (Koa) model:  706 
   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 = 104.9015 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 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    :  72.6
      Log Koc:  1.861 

 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: -6.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.897E+020  hours   (3.291E+019 days)
    Half-Life from Model Lake : 8.615E+021  hours   (3.59E+020 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       0.0046          2.45         1000       
   Water     46.6            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 958 hr

Click to predict properties on the Chemicalize site


Advertisement