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Search term: MF = 'C_{12}H_{8}N_{2}O_{5}S'
ChemSpider 2D Image | 4-Nitro-N-(4-oxo-2,5-cyclohexadien-1-ylidene)benzenesulfonamide | C12H8N2O5S

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

  • Molecular FormulaC12H8N2O5S
  • Average mass292.267 Da
  • Monoisotopic mass292.015381 Da
  • ChemSpider ID3391413

More details:

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

4-Nitro-N-(4-oxo-2,5-cyclohexadien-1-yliden)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Nitro-N-(4-oxo-2,5-cyclohexadien-1-ylidene)benzenesulfonamide [ACD/IUPAC Name]
4-Nitro-N-(4-oxo-2,5-cyclohexadién-1-ylidène)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-nitro-N-(4-oxo-2,5-cyclohexadien-1-ylidene)- [ACD/Index Name]
113591-42-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 497.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.7±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 72.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.02
ACD/KOC (pH 5.5): 140.38
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.02
ACD/KOC (pH 7.4): 140.38
Polar Surface Area: 118 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 196.5±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-009  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  20.89
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31629 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 :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3102
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1696
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4457
 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):  5.49E-005 Pa (4.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0546 
       Octanol/air (Koa) model:  0.0255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6121 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.676 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): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  680
      Log Koc:  2.833 

 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 = 1.486 (BCF = 30.59)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.141E+006  hours   (2.559E+005 days)
    Half-Life from Model Lake : 6.699E+007  hours   (2.791E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00468         9.92         1000       
   Water     13.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.219           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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