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+

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Search term: JSBPYIVCKYWOIW-CMDGGOBGBA
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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]methylene]cyclohexa-2,4-dien-1-one

SMILES:

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

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+

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+

Std. InChIKey:

JSBPYIVCKYWOIW-CMDGGOBGSA-N

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ACD/Labs Predicted Properties

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

EPI Summary

            
 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

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 2, 8, 0, 0, 0, 0, 7, 0, 1, 12, 7, 0, 1, 1, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.75
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Serine Proteases	Thrombin	1ba8	0.08
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.04
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00