ChemSpider 2D Image | 4-Formylbenzenesulfonamide | C7H7NO3S

4-Formylbenzenesulfonamide

  • Molecular FormulaC7H7NO3S
  • Average mass185.200 Da
  • Monoisotopic mass185.014664 Da
  • ChemSpider ID133170

More details:






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

3240-35-5 [RN]
4-Formylbenzenesulfonamide [ACD/IUPAC Name]
4-Formylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Formylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-formyl- [ACD/Index Name]
[3240-35-5] [RN]
4-(formyl)benzenesulfonamide
4-Aminosulfonylbenzaldehyde
4-desaminomethyl 4-formylmafenide
4-formylbenzene-1-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8H09AK2C6C [DBID]
MFCD03196508 [DBID]
UNII:8H09AK2C6C [DBID]
UNII-8H09AK2C6C [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: 392.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.3±28.4 °C
    Index of Refraction: 1.595
    Molar Refractivity: 44.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 37.89
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.12
    ACD/KOC (pH 7.4): 37.73
    Polar Surface Area: 86 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 130.0±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) =  0.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  340.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  116.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000223 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):  4.372e+004
           log Kow used: 0.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  32583 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.05E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.561E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.09  (KowWin est)
      Log Kaw used:  -7.367  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.457
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9440
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8122  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7772  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6054
       Biowin6 (MITI Non-Linear Model):   0.5995
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5769
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0297 Pa (0.000223 mm Hg)
      Log Koa (Koawin est  ): 7.457
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000101 
           Octanol/air (Koa) model:  7.03E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00363 
           Mackay model           :  0.00801 
           Octanol/air (Koa) model:  0.000562 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.0894 E-12 cm3/molecule-sec
          Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.511 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00582 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  29.35
          Log Koc:  1.468 
    
     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: 0.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.588E+005  hours   (3.162E+004 days)
        Half-Life from Model Lake : 8.278E+006  hours   (3.449E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0243          15           1000       
       Water     38.5            360          1000       
       Soil      61.4            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 578 hr
    
    
    
    
                        

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