ChemSpider 2D Image | 4-Methoxy-N-[4-(4-pyridinylmethyl)phenyl]-1-naphthalenesulfonamide | C23H20N2O3S

4-Methoxy-N-[4-(4-pyridinylmethyl)phenyl]-1-naphthalenesulfonamide

  • Molecular FormulaC23H20N2O3S
  • Average mass404.482 Da
  • Monoisotopic mass404.119476 Da
  • ChemSpider ID1243953

More details:

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

1-Naphthalenesulfonamide, 4-methoxy-N-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
4-Méthoxy-N-[4-(4-pyridinylméthyl)phényl]-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-[4-(4-pyridinylmethyl)phenyl]-1-naphthalenesulfonamide [ACD/IUPAC Name]
4-Methoxy-N-[4-(4-pyridinylmethyl)phenyl]-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
4-Methoxy-naphthalene-1-sulfonic acid (4-pyridin-4-ylmethyl-phenyl)-amide
727674-63-7 [RN]
[(4-methoxynaphthyl)sulfonyl][4-(4-pyridylmethyl)phenyl]amine
4-methoxy-N-[4-(pyridin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide
4-methoxy-N-{4-[(pyridin-4-yl)methyl]phenyl}naphthalene-1-sulfonamide
MFCD05860725

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

A3766/0159746 [DBID]
BAS 13091481 [DBID]
ZINC01431501 [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: 614.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.2±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 115.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 456.40
    ACD/KOC (pH 5.5): 2088.27
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 723.02
    ACD/KOC (pH 7.4): 3308.15
    Polar Surface Area: 77 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 309.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-012  (Modified Grain method)
    Subcooled liquid VP: 4.37E-010 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):  3.359
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.820E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5870
   Biowin2 (Non-Linear Model)     :   0.1754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9582  (months      )
   Biowin4 (Primary Survey Model) :   3.2540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2697
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1178
 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):  5.83E-008 Pa (4.37E-010 mm Hg)
  Log Koa (Koawin est  ): 16.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.5 
       Octanol/air (Koa) model:  3.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9173 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.05E+005
      Log Koc:  5.782 

 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 = 3.116 (BCF = 1306)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.5E+009  hours   (3.125E+008 days)
    Half-Life from Model Lake : 8.182E+010  hours   (3.409E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00201         3.72         1000       
   Water     6.38            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.8            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement