InChI=1/C13H9N3O5/c17-13-5-4-12(16(20)21)6-9(13)8-14-10-2-1-3-11(7-10)15(18)19/h1-8,14H/b9-8+

Inherent Properties, Identifiers and References

ChemSpider ID:	4488698
Empirical Formula:	C₁₃H₉N₃O₅
Molecular Weight:	287.2277
Nominal Mass:	287 Da
Average Mass:	287.2277 Da
Monoisotopic Mass:	287.05422 Da

Systematic Name:

(6E)-4-nitro-6-{[(3-nitrophenyl)amino]methylidene}cyclohexa-2,4-dien-1-one

SMILES:

O=C2/C=C\C(=C/C2=C\Nc1cccc([N+]([O-])=O)c1)[N+]([O-])=O Copy

InChI:

InChI=1/C13H9N3O5/c17-13-5-4-12(16(20)21)6-9(13)8-14-10-2-1-3-11(7-10)15(18)19/h1-8,14H/b9-8+ Copy

InChIKey:

JSBPYIVCKYWOIW-CMDGGOBGBA

Std. InChI:

InChI=1S/C13H9N3O5/c17-13-5-4-12(16(20)21)6-9(13)8-14-10-2-1-3-11(7-10)15(18)19/h1-8,14H/b9-8+ Copy

Std. InChIKey:

JSBPYIVCKYWOIW-CMDGGOBGSA-N

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Predicted Properties

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

ACD/LogP:	0.86	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.86	ACD/LogD (pH 7.4):	0.86
ACD/BCF (pH 5.5):	2.66	ACD/BCF (pH 7.4):	2.66
ACD/KOC (pH 5.5):	70.05	ACD/KOC (pH 7.4):	70.05
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	111.95 Å²
Index of Refraction:	1.666	Molar Refractivity:	72.23 cm³
Molar Volume:	194.2 cm³	Polarizability:	28.63 10^-24cm³
Surface Tension:	68.6 dyne/cm	Density:	1.47 g/cm³
Flash Point:	205.3 °C	Enthalpy of Vaporization:	66.89 kJ/mol
Boiling Point:	415.8 °C at 760 mmHg	Vapour Pressure:	4.02E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  213.8
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.305 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 :   5.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -12.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0788
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2374  (months      )
   Biowin4 (Primary Survey Model) :   3.1943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3123
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7235
 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):  8.4E-005 Pa (6.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7273 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.256000 E-17 cm3/molecule-sec
      Half-Life =     4.477 Days (at 7E11 mol/cm3)
      Half-Life =    107.437 Hrs
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325
      Log Koc:  2.512 

 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 = 0.601 (BCF = 3.992)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+011  hours   (8.059E+009 days)
    Half-Life from Model Lake :  2.11E+012  hours   (8.792E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.19e-007       10.2         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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