ChemSpider 2D Image | 2-Acetyl-3-azido-1H-phenalen-1-one | C15H9N3O2

2-Acetyl-3-azido-1H-phenalen-1-one

  • Molecular FormulaC15H9N3O2
  • Average mass263.251 Da
  • Monoisotopic mass263.069489 Da
  • ChemSpider ID343422

More details:

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

1H-Phenalen-1-one, 2-acetyl-3-azido- [ACD/Index Name]
2-Acetyl-3-azido-1H-phenalen-1-on [German] [ACD/IUPAC Name]
2-Acetyl-3-azido-1H-phenalen-1-one [ACD/IUPAC Name]
2-Acétyl-3-azido-1H-phénalén-1-one [French] [ACD/IUPAC Name]
214597-33-8 [RN]
2'-Acetyl-1-azido-phenylen-3-one
2-Acetyl-3-(2λ5-1,2-triazadienyl)-1H-phenalen-1-one

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

AIDS148598 [DBID]
AIDS-148598 [DBID]
NCI60_029037 [DBID]
NSC681284 [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: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.88
ACD/KOC (pH 5.5): 1114.88
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.88
ACD/KOC (pH 7.4): 1114.88
Polar Surface Area: 47 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) =  -3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  7.883e+005
       log Kow used: -3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.68  (KowWin est)
  Log Kaw used:  -17.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6354
   Biowin2 (Non-Linear Model)     :   0.1611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2019
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0376
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 13.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4799 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   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    :  15.93
      Log Koc:  1.202 

 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: -3.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.977E+015  hours   (4.157E+014 days)
    Half-Life from Model Lake : 1.088E+017  hours   (4.535E+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       1.51e-008       2.97         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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