InChI=1/C18H11N5O6/c24-21(25)11-9-16(22(26)27)18(17(10-11)23(28)29)19-20-14-7-3-1-5-12(14)13-6-2-4-8-15(13)20/h1-10,19H

Inherent Properties, Identifiers and References

ChemSpider ID:	69687
Empirical Formula:	C₁₈H₁₁N₅O₆
Molecular Weight:	393.3098
Nominal Mass:	393 Da
Average Mass:	393.3098 Da
Monoisotopic Mass:	393.070933 Da

Systematic Name:

N-(2,4,6-trinitrophenyl)-9H-carbazol-9-amine

SMILES:

[O-][N+](=O)c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1Nn4c2ccccc2c3c4cccc3 Copy

InChI:

InChI=1/C18H11N5O6/c24-21(25)11-9-16(22(26)27)18(17(10-11)23(28)29)19-20-14-7-3-1-5-12(14)13-6-2-4-8-15(13)20/h1-10,19H Copy

InChIKey:

FRLJBDXFYGRMJG-UHFFFAOYAL

Std. InChI:

InChI=1S/C18H11N5O6/c24-21(25)11-9-16(22(26)27)18(17(10-11)23(28)29)19-20-14-7-3-1-5-12(14)13-6-2-4-8-15(13)20/h1-10,19H Copy

Std. InChIKey:

FRLJBDXFYGRMJG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	6.36	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	6.35	ACD/LogD (pH 7.4):	6.35
ACD/BCF (pH 5.5):	39776.37	ACD/BCF (pH 7.4):	39776.37
ACD/KOC (pH 5.5):	68233.06	ACD/KOC (pH 7.4):	68233.06
#H bond acceptors:	11	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	145.63 Å²
Index of Refraction:	1.766	Molar Refractivity:	99.29 cm³
Molar Volume:	239.7 cm³	Polarizability:	39.36 10^-24cm³
Surface Tension:	81.5 dyne/cm	Density:	1.64 g/cm³
Flash Point:	309.9 °C	Enthalpy of Vaporization:	87.89 kJ/mol
Boiling Point:	588.8 °C at 760 mmHg	Vapour Pressure:	7.64E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-021  (Modified Grain method)
    Subcooled liquid VP: 7.63E-018 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):  1.276
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -21.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0503
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9886  (months      )
   Biowin4 (Primary Survey Model) :   3.0621  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1362
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9841
 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):  1.02E-015 Pa (7.63E-018 mm Hg)
  Log Koa (Koawin est  ): 24.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+009 
       Octanol/air (Koa) model:  1.03E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7459 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.233 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    :  9.187E+005
      Log Koc:  5.963 

 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 = 1.378 (BCF = 23.9)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.968E+020  hours   (1.653E+019 days)
    Half-Life from Model Lake : 4.329E+021  hours   (1.804E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       4.83e-006       14.5         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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