ChemSpider 2D Image | 4-Amino-N-(3,4-dimethylphenyl)benzenesulfonamide | C14H16N2O2S

4-Amino-N-(3,4-dimethylphenyl)benzenesulfonamide

  • Molecular FormulaC14H16N2O2S
  • Average mass276.354 Da
  • Monoisotopic mass276.093262 Da
  • ChemSpider ID689160

More details:

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

20555-67-3 [RN]
4-amino-N-(3,4-dimethylphenyl)benzene-1-sulfonamide
4-Amino-N-(3,4-dimethylphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(3,4-dimethyl-phenyl)-benzenesulfonamide
4-Amino-N-(3,4-diméthylphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(3,4-dimethylphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N-(3,4-dimethylphenyl)- [ACD/Index Name]
[(4-aminophenyl)sulfonyl](3,4-dimethylphenyl)amine
[20555-67-3] [RN]
4-Amino-N-(3,4-dimethylphenyl)-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12896009 [DBID]
BAS 02102353 [DBID]
MFCD02188623 [DBID]
ZINC00286770 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.4±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 76.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 33.11
    ACD/KOC (pH 5.5): 426.13
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.91
    ACD/KOC (pH 7.4): 423.62
    Polar Surface Area: 81 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 213.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-008  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  67.01
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5555 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.985E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.1586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1273
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8533
 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):  0.000114 Pa (8.54E-007 mm Hg)
  Log Koa (Koawin est  ): 11.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  0.0387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8013 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4667
      Log Koc:  3.669 

 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 = 1.463 (BCF = 29.07)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.733E+006  hours   (4.055E+005 days)
    Half-Life from Model Lake : 1.062E+008  hours   (4.424E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00175         1.61         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.209           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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