InChI=1/C14H12N2O3S/c1-20-14-5-3-2-4-12(14)15-9-10-8-11(16(18)19)6-7-13(10)17/h2-9,15H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4513311
Empirical Formula:	C₁₄H₁₂N₂O₃S
Molecular Weight:	288.3217
Nominal Mass:	288 Da
Average Mass:	288.3217 Da
Monoisotopic Mass:	288.056862 Da

Systematic Name:

6-({[2-(methylsulfanyl)phenyl]amino}methylidene)-4-nitrocyclohexa-2,4-dien-1-one

SMILES:

O=[N+]([O-])\C\2=C\C(=CNc1ccccc1SC)C(=O)/C=C/2 Copy

InChI:

InChI=1/C14H12N2O3S/c1-20-14-5-3-2-4-12(14)15-9-10-8-11(16(18)19)6-7-13(10)17/h2-9,15H,1H3 Copy

InChIKey:

IDVLDWTVBPBVGE-UHFFFAOYAX

Std. InChI:

InChI=1S/C14H12N2O3S/c1-20-14-5-3-2-4-12(14)15-9-10-8-11(16(18)19)6-7-13(10)17/h2-9,15H,1H3 Copy

Std. InChIKey:

IDVLDWTVBPBVGE-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	0.74	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.74	ACD/LogD (pH 7.4):	0.74
ACD/BCF (pH 5.5):	2.15	ACD/BCF (pH 7.4):	2.15
ACD/KOC (pH 5.5):	60.2	ACD/KOC (pH 7.4):	60.2
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	91.43 Å²
Index of Refraction:	1.663	Molar Refractivity:	78.84 cm³
Molar Volume:	212.6 cm³	Polarizability:	31.25 10^-24cm³
Surface Tension:	60.4 dyne/cm	Density:	1.35 g/cm³
Flash Point:	195.8 °C	Enthalpy of Vaporization:	65.09 kJ/mol
Boiling Point:	400.1 °C at 760 mmHg	Vapour Pressure:	1.31E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  140.7
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.14 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 :   3.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.307E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -11.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3834
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1275
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5890
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 13.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2595 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.775 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): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  900.4
      Log Koc:  2.954 

 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 = 0.759 (BCF = 5.745)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+010  hours   (1.093E+009 days)
    Half-Life from Model Lake : 2.862E+011  hours   (1.192E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       7.3e-007        5.28         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

SimBioSys LASSO