InChI=1/C16H16N4O2/c1-8-6-14(20(21)22)9(2)15-12-7-11(10(3)19-17)4-5-13(12)18-16(8)15/h4-7,18H,17H2,1-3H3/b19-10-

Inherent Properties, Identifiers and References

ChemSpider ID:	4800429
Empirical Formula:	C₁₆H₁₆N₄O₂
Molecular Weight:	296.3238
Nominal Mass:	296 Da
Average Mass:	296.3238 Da
Monoisotopic Mass:	296.127326 Da

Systematic Name:

6-[(1Z)-ethanehydrazonoyl]-1,4-dimethyl-3-nitro-9H-carbazole

SMILES:

[O-][N+](=O)c3c(c2c1c(ccc(/C(=N\N)C)c1)nc2c(c3)C)C Copy

InChI:

InChI=1/C16H16N4O2/c1-8-6-14(20(21)22)9(2)15-12-7-11(10(3)19-17)4-5-13(12)18-16(8)15/h4-7,18H,17H2,1-3H3/b19-10- Copy

InChIKey:

KRBRNDLWTOCOTD-GRSHGNNSBL

Std. InChI:

InChI=1S/C16H16N4O2/c1-8-6-14(20(21)22)9(2)15-12-7-11(10(3)19-17)4-5-13(12)18-16(8)15/h4-7,18H,17H2,1-3H3/b19-10- Copy

Std. InChIKey:

KRBRNDLWTOCOTD-GRSHGNNSSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.43	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.43	ACD/LogD (pH 7.4):	3.43
ACD/BCF (pH 5.5):	237.25	ACD/BCF (pH 7.4):	237.91
ACD/KOC (pH 5.5):	1743.51	ACD/KOC (pH 7.4):	1748.4
#H bond acceptors:	6	#H bond donors:	3
#Freely Rotating Bonds:	3	Polar Surface Area:	66.35 Å²
Index of Refraction:	1.691	Molar Refractivity:	81.76 cm³
Molar Volume:	213.5 cm³	Polarizability:	32.41 10^-24cm³
Surface Tension:	53.3 dyne/cm	Density:	1.38 g/cm³
Flash Point:	295.1 °C	Enthalpy of Vaporization:	84.8 kJ/mol
Boiling Point:	564.4 °C at 760 mmHg	Vapour Pressure:	9.21E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-018  (Modified Grain method)
    Subcooled liquid VP: 5.16E-015 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):  17.66
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -21.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7153
   Biowin2 (Non-Linear Model)     :   0.4852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0655
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8065
 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):  6.88E-013 Pa (5.16E-015 mm Hg)
  Log Koa (Koawin est  ): 23.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E+006 
       Octanol/air (Koa) model:  3.19E+010 
   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 =  44.9321 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.857 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    :  1.485E+006
      Log Koc:  6.172 

 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 = 0.876 (BCF = 7.513)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.785E+019  hours   (1.994E+018 days)
    Half-Life from Model Lake :  5.22E+020  hours   (2.175E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       6.9e-008        5.71         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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