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Search term: MF = 'C_{13}H_{11}N_{3}O_{5}S'
ChemSpider 2D Image | 2-{[(2-Nitrophenyl)sulfonyl]amino}benzamide | C13H11N3O5S

2-{[(2-Nitrophenyl)sulfonyl]amino}benzamide

  • Molecular FormulaC13H11N3O5S
  • Average mass321.309 Da
  • Monoisotopic mass321.041931 Da
  • ChemSpider ID716124

More details:

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

2-{[(2-Nitrophenyl)sulfonyl]amino}benzamid [German] [ACD/IUPAC Name]
2-{[(2-Nitrophenyl)sulfonyl]amino}benzamide [ACD/IUPAC Name]
2-{[(2-Nitrophényl)sulfonyl]amino}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[(2-nitrophenyl)sulfonyl]amino]- [ACD/Index Name]
2-(2-NITROBENZENESULFONAMIDO)BENZAMIDE
2-(2-Nitro-benzenesulfonylamino)-benzamide
2-[({2-nitrophenyl}sulfonyl)amino]benzamide
2-[(2-nitrophenyl)sulfonylamino]benzamide
304683-19-0 [RN]
AC1LGDUM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09392032 [DBID]
ZINC00335493 [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: 564.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.4±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 78.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.51
    ACD/KOC (pH 5.5): 222.83
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 4.86
    ACD/KOC (pH 7.4): 80.13
    Polar Surface Area: 143 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 75.1±3.0 dyne/cm
    Molar Volume: 209.1±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-009 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):  1518
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.927E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -13.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4997
   Biowin2 (Non-Linear Model)     :   0.2024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2390
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7093
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 14.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  45.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9387 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403
      Log Koc:  2.605 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.776E+012  hours   (1.157E+011 days)
    Half-Life from Model Lake : 3.029E+013  hours   (1.262E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.96e-006       6.27         1000       
   Water     44.6            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

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