ChemSpider 2D Image | MFCD00547852 | C17H15NO3S

MFCD00547852

  • Molecular FormulaC17H15NO3S
  • Average mass313.371 Da
  • Monoisotopic mass313.077271 Da
  • ChemSpider ID727478

More details:

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

2-Naphthalenesulfonamide, N-(4-methoxyphenyl)- [ACD/Index Name]
MFCD00547852
N-(4-Méthoxyphényl)-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)naphthalene-2-sulfonamide
Naphthalene-2-sulfonic acid (4-methoxy-phenyl)-amide
(4-methoxyphenyl)(2-naphthylsulfonyl)amine
63295-58-9 [RN]

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

BAS 00131429 [DBID]
ZINC00358313 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 505.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.6±30.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 87.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 362.06
    ACD/KOC (pH 5.5): 2361.18
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 350.92
    ACD/KOC (pH 7.4): 2288.51
    Polar Surface Area: 64 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 236.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  4.892
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7303
   Biowin2 (Non-Linear Model)     :   0.6915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1152
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.0345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3471 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8507
      Log Koc:  3.930 

 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 = 2.295 (BCF = 197)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.677E+005  hours   (3.199E+004 days)
    Half-Life from Model Lake : 8.375E+006  hours   (3.49E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0549          6.06         1000       
   Water     12.5            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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