ChemSpider 2D Image | 4-Amino-N-(2-methoxyphenyl)benzenesulfonamide | C13H14N2O3S

4-Amino-N-(2-methoxyphenyl)benzenesulfonamide

  • Molecular FormulaC13H14N2O3S
  • Average mass278.327 Da
  • Monoisotopic mass278.072510 Da
  • ChemSpider ID503561

More details:

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

19837-84-4 [RN]
4-amino-N-(2-methoxyphenyl)benzene-1-sulfonamide
4-Amino-N-(2-methoxyphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(2-méthoxyphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(2-methoxyphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N-(2-methoxyphenyl)- [ACD/Index Name]
[(4-aminophenyl)sulfonyl](2-methoxyphenyl)amine
[19837-84-4] [RN]
3'-[5-(1-hydroxy-1-methylethyl)-1H-benzimidazol-1-yl]-[1,1'-Biphenyl]-2-carbonitrile
4-amino-n-(2-methoxyphenyl)-benzenesulfonamide
More...

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

AK-968/40039080 [DBID]
MFCD02056449 [DBID]
ZINC00369224 [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: 474.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.6±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 73.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.74
ACD/KOC (pH 5.5): 202.87
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.68
ACD/KOC (pH 7.4): 201.84
Polar Surface Area: 90 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 204.8±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) =  1.80
    Log Kow (Exper. database match) =  1.56
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  762.2
       log Kow used: 1.56 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (exp database)
  Log Kaw used:  -9.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5132
   Biowin2 (Non-Linear Model)     :   0.3538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0122
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1067
 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):  0.000111 Pa (8.32E-007 mm Hg)
  Log Koa (Koawin est  ): 11.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.0448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.782 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7435 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1267
      Log Koc:  3.103 

 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 = 0.501 (BCF = 3.171)
       log Kow used: 1.56 (expkow database)

 Volatilization from Water:
    Henry LC:  4.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.006E+008  hours   (8.357E+006 days)
    Half-Life from Model Lake : 2.188E+009  hours   (9.117E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000127        4.23         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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