ChemSpider 2D Image | 4-Azido-2H-chromen-2-one | C9H5N3O2

4-Azido-2H-chromen-2-one

  • Molecular FormulaC9H5N3O2
  • Average mass187.155 Da
  • Monoisotopic mass187.038177 Da
  • ChemSpider ID332855

More details:

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

2H-1-Benzopyran-2-one, 4-azido- [ACD/Index Name]
42373-56-8 [RN]
4-Azido-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Azido-2H-chromen-2-one [ACD/IUPAC Name]
4-Azido-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-(2λ5-1,2-Triazadienyl)-2H-chromen-2-one
4-Azido-2H-chromen-2-one, 4-Azido-2-oxo-2H-1-benzopyran
4-Azido-2H-chromen-2-one; 4-Azido-2-oxo-2H-1-benzopyran
4-azidochromen-2-one
4-AZIDOCHROMEN-2-ONE|4-AZIDO-2H-CHROMEN-2-ONE
More...

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

AIDS140830 [DBID]
AIDS-140830 [DBID]
NCI60_018891 [DBID]
NSC654620 [DBID]

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: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.20
ACD/KOC (pH 5.5): 436.22
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.20
ACD/KOC (pH 7.4): 436.22
Polar Surface Area: 39 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) =  -4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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: -4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  480.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.83  (KowWin est)
  Log Kaw used:  -12.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9236  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5259
   Biowin6 (MITI Non-Linear Model):   0.5754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1150
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 7.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  5.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.000468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1396 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.373 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.284E+010  hours   (2.202E+009 days)
    Half-Life from Model Lake : 5.764E+011  hours   (2.402E+010 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       3.25e-005       6.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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