ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-2-naphthalenesulfonamide | C18H16ClNO4S

N-(4-Chloro-2,5-dimethoxyphenyl)-2-naphthalenesulfonamide

  • Molecular FormulaC18H16ClNO4S
  • Average mass377.842 Da
  • Monoisotopic mass377.048859 Da
  • ChemSpider ID960249

More details:

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

2-Naphthalenesulfonamide, N-(4-chloro-2,5-dimethoxyphenyl)- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-2-naphthalenesulfonamide [ACD/IUPAC Name]
Naphthalene-2-sulfonic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
500189-38-8 [RN]
N-(4-chloro-2,5-dimethoxyphenyl)naphthalene-2-sulfonamide

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

BAS 01927131 [DBID]
ZINC00869540 [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: 553.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.6±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 99.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4643.33
    ACD/KOC (pH 5.5): 14660.71
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4228.96
    ACD/KOC (pH 7.4): 13352.41
    Polar Surface Area: 73 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 272.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.4807
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -8.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6491
   Biowin2 (Non-Linear Model)     :   0.5311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0413  (months      )
   Biowin4 (Primary Survey Model) :   3.2915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2282
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 13.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  4.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0946 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.022E+004
      Log Koc:  4.009 

 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 = 2.853 (BCF = 713)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+007  hours   (8.037E+005 days)
    Half-Life from Model Lake : 2.104E+008  hours   (8.768E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0153          2.05         1000       
   Water     8.6             1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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