InChI=1/C16H8FN3O3/c17-9-5-7-10(8-6-9)19-14-13(18-20(19)23)15(21)11-3-1-2-4-12(11)16(14)22/h1-8H

Inherent Properties, Identifiers and References

ChemSpider ID:	2810138
Empirical Formula:	C₁₆H₈FN₃O₃
Molecular Weight:	309.2514
Nominal Mass:	309 Da
Average Mass:	309.2514 Da
Monoisotopic Mass:	309.054969 Da

Systematic Name:

1-(4-fluorophenyl)-1H-naphtho[2,3-d][1,2,3]triazole-4,9-dione 2-oxide

SMILES:

Fc4ccc(n1[n+]([O-])nc2c1C(=O)c3c(C2=O)cccc3)cc4 Copy

InChI:

InChI=1/C16H8FN3O3/c17-9-5-7-10(8-6-9)19-14-13(18-20(19)23)15(21)11-3-1-2-4-12(11)16(14)22/h1-8H Copy

InChIKey:

DHCGCKTXWKHPCG-UHFFFAOYAZ

Std. InChI:

InChI=1S/C16H8FN3O3/c17-9-5-7-10(8-6-9)19-14-13(18-20(19)23)15(21)11-3-1-2-4-12(11)16(14)22/h1-8H Copy

Std. InChIKey:

DHCGCKTXWKHPCG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	1.96	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.96	ACD/LogD (pH 7.4):	1.96
ACD/BCF (pH 5.5):	18.22	ACD/BCF (pH 7.4):	18.22
ACD/KOC (pH 5.5):	277.92	ACD/KOC (pH 7.4):	277.92
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	76.07 Å²
Index of Refraction:	1.739	Molar Refractivity:	79.47 cm³
Molar Volume:	197.1 cm³	Polarizability:	31.5 10^-24cm³
Surface Tension:	64.2 dyne/cm	Density:	1.56 g/cm³
Flash Point:	291.2 °C	Enthalpy of Vaporization:	83.99 kJ/mol
Boiling Point:	557.9 °C at 760 mmHg	Vapour Pressure:	1.75E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-011  (Modified Grain method)
    Subcooled liquid VP: 7.86E-009 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):  10.09
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  400.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.767E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1960
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0639  (months      )
   Biowin4 (Primary Survey Model) :   3.3706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1107
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7111
 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):  1.05E-006 Pa (7.86E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7341 E-12 cm3/molecule-sec
      Half-Life =     3.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.04E+004
      Log Koc:  4.017 

 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 = 0.192 (BCF = 1.556)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.733E+008  hours   (1.139E+007 days)
    Half-Life from Model Lake : 2.982E+009  hours   (1.242E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.00368         93.9         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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