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ChemSpider 2D Image | N-(4-Anilinophenyl)-4-methoxybenzenesulfonamide | C19H18N2O3S

N-(4-Anilinophenyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID873505

More details:

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

Benzenesulfonamide, 4-methoxy-N-[4-(phenylamino)phenyl]- [ACD/Index Name]
N-(4-Anilinophenyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(4-Anilinophényl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Anilinophenyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
154959-64-5 [RN]
4-methoxy-N-[4-(phenylamino)phenyl]benzene-1-sulfonamide
4-methoxy-N-[4-(phenylamino)phenyl]benzenesulfonamide
AC1LK3D0
AGN-PC-0JZCB5
CHEMBL1723427
More...

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

AK-968/13031120 [DBID]
ZINC00671551 [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: 541.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.3±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 98.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 346.27
    ACD/KOC (pH 5.5): 2287.19
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 342.85
    ACD/KOC (pH 7.4): 2264.60
    Polar Surface Area: 76 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 268.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 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):  2.186
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.437E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6051
   Biowin2 (Non-Linear Model)     :   0.5290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2449  (months      )
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1975
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3657
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.228E+004
      Log Koc:  4.718 

 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 = 2.389 (BCF = 244.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.098E+008  hours   (1.707E+007 days)
    Half-Life from Model Lake :  4.47E+009  hours   (1.863E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000721        1.28         1000       
   Water     8.58            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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