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Search term: MF = 'C_{13}H_{10}N_{2}O_{5}S'
ChemSpider 2D Image | 2-Methyl-5-nitro-N-(4-oxo-2,5-cyclohexadien-1-ylidene)benzenesulfonamide | C13H10N2O5S

2-Methyl-5-nitro-N-(4-oxo-2,5-cyclohexadien-1-ylidene)benzenesulfonamide

  • Molecular FormulaC13H10N2O5S
  • Average mass306.294 Da
  • Monoisotopic mass306.031036 Da
  • ChemSpider ID2713846

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methyl-5-nitro-N-(4-oxo-2,5-cyclohexadien-1-yliden)benzolsulfonamid [German] [ACD/IUPAC Name]
2-Methyl-5-nitro-N-(4-oxo-2,5-cyclohexadien-1-ylidene)benzenesulfonamide [ACD/IUPAC Name]
2-Méthyl-5-nitro-N-(4-oxo-2,5-cyclohexadién-1-ylidène)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2-methyl-5-nitro-N-(4-oxo-2,5-cyclohexadien-1-ylidene)- [ACD/Index Name]
2-methyl-5-nitro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
4-{[(2-methyl-5-nitrophenyl)sulfonyl]azamethylene}cyclohexa-2,5-dien-1-one

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04302843 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 512.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.6±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 76.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.91
ACD/KOC (pH 5.5): 229.10
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.91
ACD/KOC (pH 7.4): 229.10
Polar Surface Area: 118 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 211.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  5.9
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098874 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 :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3582
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1781
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7220
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.0818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8320 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1124
      Log Koc:  3.051 

 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 = 1.907 (BCF = 80.74)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.693E+006  hours   (2.372E+005 days)
    Half-Life from Model Lake :  6.21E+007  hours   (2.588E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00836         9.84         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.667           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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