ChemSpider 2D Image | 4-[(E)-(2-Hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide | C13H11N3O5S

4-[(E)-(2-Hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide

  • Molecular FormulaC13H11N3O5S
  • Average mass321.309 Da
  • Monoisotopic mass321.041931 Da
  • ChemSpider ID12552670

  • Double-bond stereo - Double-bond stereo

More details:

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

4-([(E)-(2-Hydroxy-5-nitrophenyl)methylidene]amino)benzenesulfonamide
4-[(E)-(2-Hydroxy-5-nitrobenzyliden)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[(E)-(2-Hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide [ACD/IUPAC Name]
4-[(E)-(2-Hydroxy-5-nitrobenzylidène)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(E)-(2-Hydroxy-5-nitrophenyl)methylene]amino}benzenesulfonamide
Benzenesulfonamide, 4-[[(1E)-(2-hydroxy-5-nitrophenyl)methylene]amino]- [ACD/Index Name]
(E)-4-((2-hydroxy-5-nitrobenzylidene)amino)benzenesulfonamide
1258078-13-5 [RN]
4-[(1E)-2-(2-hydroxy-5-nitrophenyl)-1-azavinyl]benzenesulfonamide
4-[(2-hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 598.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 315.7±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 7.80
ACD/KOC (pH 5.5): 121.12
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.96
Polar Surface Area: 147 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 70.2±7.0 dyne/cm
Molar Volume: 209.3±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  1854
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4822.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.773E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -12.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4053
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3193
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0678
 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):  4.05E-007 Pa (3.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4 
       Octanol/air (Koa) model:  58.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5496 E-12 cm3/molecule-sec
      Half-Life =     1.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.568E+004
      Log Koc:  4.552 

 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 = 0.450 (BCF = 2.82)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+011  hours   (1.379E+010 days)
    Half-Life from Model Lake : 3.612E+012  hours   (1.505E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.5e-005        34           1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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