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Search term: MF = 'C_{12}H_{10}N_{2}O_{4}S'
ChemSpider 2D Image | 3-Nitro-N-phenylbenzenesulfonamide | C12H10N2O4S

3-Nitro-N-phenylbenzenesulfonamide

  • Molecular FormulaC12H10N2O4S
  • Average mass278.284 Da
  • Monoisotopic mass278.036133 Da
  • ChemSpider ID107174

More details:

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

249-225-8 [EINECS]
28791-26-6 [RN]
3-Nitro-N-phenylbenzenesulfonamide [ACD/IUPAC Name]
3-Nitro-N-phénylbenzènesulfonamide [French] [ACD/IUPAC Name]
3-Nitro-N-phenylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-nitro-N-phenyl- [ACD/Index Name]
(2S)-2-(methylammonio)butanedioate
3-NITRO-N-PHENYLBENZENE-1-SULFONAMIDE
3-Nitro-N-phenyl-benzenesulfonamide
Benzenesulfonamide,3-nitro-N-phenyl-
More...

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

ZINC04130682 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 454.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.5±29.3 °C
Index of Refraction: 1.656
Molar Refractivity: 70.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.35
ACD/KOC (pH 5.5): 481.71
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 29.78
ACD/KOC (pH 7.4): 364.58
Polar Surface Area: 100 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 190.4±3.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  54.01
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5923 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -7.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4381
   Biowin2 (Non-Linear Model)     :   0.1608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2294
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0187
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 9.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.00184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7101 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1241
      Log Koc:  3.094 

 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 = 1.186 (BCF = 15.36)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+006  hours   (4.428E+004 days)
    Half-Life from Model Lake : 1.159E+007  hours   (4.831E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0125          6.01         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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