ChemSpider 2D Image | 2-azido-9-fluorenone oxime | C13H8N4O

2-azido-9-fluorenone oxime

  • Molecular FormulaC13H8N4O
  • Average mass236.229 Da
  • Monoisotopic mass236.069809 Da
  • ChemSpider ID7851607

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-2-Azido-N-hydroxy-9H-fluoren-9-imin [German] [ACD/IUPAC Name]
(9E)-2-Azido-N-hydroxy-9H-fluoren-9-imine [ACD/IUPAC Name]
(9E)-2-Azido-N-hydroxy-9H-fluorén-9-imine [French] [ACD/IUPAC Name]
2-azido-9-fluorenone oxime
9H-Fluoren-9-one, 2-azido-, oxime [ACD/Index Name]
9H-Fluoren-9-one, 2-azido-, oxime, (9E)- [ACD/Index Name]
2-Azflo
73332-86-2 [RN]
N-[(9E)-2-AZIDO-9H-FLUOREN-9-YLIDENE]HYDROXYLAMINE
N-[(9E)-2-AZIDOFLUOREN-9-YLIDENE]HYDROXYLAMINE

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: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 482.17
ACD/KOC (pH 5.5): 2898.94
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 481.47
ACD/KOC (pH 7.4): 2894.68
Polar Surface Area: 45 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) =  -2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-015  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  1.647e+005
       log Kow used: -2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.075E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.71  (KowWin est)
  Log Kaw used:  -14.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6346
   Biowin2 (Non-Linear Model)     :   0.4109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0546
   Biowin6 (MITI Non-Linear Model):   0.0382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2696
 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):  8.07E-011 Pa (6.05E-013 mm Hg)
  Log Koa (Koawin est  ): 12.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E+004 
       Octanol/air (Koa) model:  0.323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6740 E-12 cm3/molecule-sec
      Half-Life =     1.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.621 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    :  1871
      Log Koc:  3.272 

 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: -2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+013  hours   (1.035E+012 days)
    Half-Life from Model Lake :  2.71E+014  hours   (1.129E+013 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       0.00126         45.2         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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