InChI=1/C15H11N5O3/c21-20(22)13-6-2-4-8-15(13)23-14-7-3-1-5-12(14)9-18-19-10-16-17-11-19/h1-11H/b18-9+

Inherent Properties, Identifiers and References

ChemSpider ID:	5257733
Empirical Formula:	C₁₅H₁₁N₅O₃
Molecular Weight:	309.2795
Nominal Mass:	309 Da
Average Mass:	309.2795 Da
Monoisotopic Mass:	309.086189 Da

Systematic Name:

N-{(1E)-[2-(2-nitrophenoxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine

SMILES:

[O-][N+](=O)c3ccccc3Oc2c(/C=N/n1cnnc1)cccc2 Copy

InChI:

InChI=1/C15H11N5O3/c21-20(22)13-6-2-4-8-15(13)23-14-7-3-1-5-12(14)9-18-19-10-16-17-11-19/h1-11H/b18-9+ Copy

InChIKey:

HICHFAJLPJCMBA-GIJQJNRQBU

Std. InChI:

InChI=1S/C15H11N5O3/c21-20(22)13-6-2-4-8-15(13)23-14-7-3-1-5-12(14)9-18-19-10-16-17-11-19/h1-11H/b18-9+ Copy

Std. InChIKey:

HICHFAJLPJCMBA-GIJQJNRQSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.43	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.43	ACD/LogD (pH 7.4):	2.43
ACD/BCF (pH 5.5):	41.07	ACD/BCF (pH 7.4):	41.46
ACD/KOC (pH 5.5):	495.94	ACD/KOC (pH 7.4):	500.57
#H bond acceptors:	8	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	98.12 Å²
Index of Refraction:	1.67	Molar Refractivity:	84.19 cm³
Molar Volume:	225.3 cm³	Polarizability:	33.37 10^-24cm³
Surface Tension:	60 dyne/cm	Density:	1.37 g/cm³
Flash Point:	247.7 °C	Enthalpy of Vaporization:	75.15 kJ/mol
Boiling Point:	485.9 °C at 760 mmHg	Vapour Pressure:	1.35E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-009  (Modified Grain method)
    Subcooled liquid VP: 4.26E-007 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):  239.8
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  471.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4272
   Biowin2 (Non-Linear Model)     :   0.1620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1279
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1212
 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):  5.68E-005 Pa (4.26E-007 mm Hg)
  Log Koa (Koawin est  ): 10.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.61 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1403 E-12 cm3/molecule-sec
      Half-Life =     1.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+005
      Log Koc:  5.324 

 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 = 0.441 (BCF = 2.758)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+008  hours   (4.633E+006 days)
    Half-Life from Model Lake : 1.213E+009  hours   (5.054E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00039         36           1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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