Found 115 results

Search term: MF = 'C_{23}H_{19}NO_{4}S_{2}'
ChemSpider 2D Image | N-[4-Hydroxy-3-(phenylsulfanyl)-1-naphthyl]-4-methoxybenzenesulfonamide | C23H19NO4S2

N-[4-Hydroxy-3-(phenylsulfanyl)-1-naphthyl]-4-methoxybenzenesulfonamide

  • Molecular FormulaC23H19NO4S2
  • Average mass437.531 Da
  • Monoisotopic mass437.075562 Da
  • ChemSpider ID1653001

More details:

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

Benzenesulfonamide, N-[4-hydroxy-3-(phenylthio)-1-naphthalenyl]-4-methoxy- [ACD/Index Name]
N-[4-Hydroxy-3-(phenylsulfanyl)-1-naphthyl]-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-[4-Hydroxy-3-(phenylsulfanyl)-1-naphthyl]-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-[4-Hydroxy-3-(phénylsulfanyl)-1-naphtyl]-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
708248-39-9 [RN]
AC1M3G2Z
AGN-PC-0KDGI7
AKOS016361779
CHEMBL3235891
MCULE-4915774566
More...

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

AQ-390/42708881 [DBID]
ZINC02858818 [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: 639.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 340.4±34.3 °C
    Index of Refraction: 1.741
    Molar Refractivity: 122.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 5998.60
    ACD/KOC (pH 5.5): 17583.73
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 3961.04
    ACD/KOC (pH 7.4): 11611.01
    Polar Surface Area: 109 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 74.5±5.0 dyne/cm
    Molar Volume: 302.4±5.0 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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-015  (Modified Grain method)
    Subcooled liquid VP: 1.43E-012 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):  0.09091
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -13.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9151
   Biowin2 (Non-Linear Model)     :   0.8522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2146
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1026
 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):  1.91E-010 Pa (1.43E-012 mm Hg)
  Log Koa (Koawin est  ): 19.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+004 
       Octanol/air (Koa) model:  3.78E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.1378 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.986E+006
      Log Koc:  6.777 

 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 = 3.694 (BCF = 4941)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+012  hours   (6.261E+010 days)
    Half-Life from Model Lake : 1.639E+013  hours   (6.83E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00364         1.18         1000       
   Water     4.58            900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  42.9            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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