ChemSpider 2D Image | MFCD00751656 | C16H14N2O2S

MFCD00751656

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID660587

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

2-Naphthalenesulfonamide, N-(6-methyl-2-pyridinyl)- [ACD/Index Name]
MFCD00751656
N-(6-Méthyl-2-pyridinyl)-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(6-Methyl-2-pyridinyl)-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-(6-Methyl-2-pyridinyl)-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
(6-methyl(2-pyridyl))(2-naphthylsulfonyl)amine
415694-24-5 [RN]
AC1LFKML
AGN-PC-0JVYE1
CHEMBL497224
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00209687 [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: 494.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.1±29.3 °C
    Index of Refraction: 1.680
    Molar Refractivity: 83.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.95
    ACD/KOC (pH 5.5): 1041.88
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 62.28
    ACD/KOC (pH 7.4): 559.69
    Polar Surface Area: 67 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 222.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  24.78
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.210E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -8.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5056
   Biowin2 (Non-Linear Model)     :   0.0920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0853
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1511
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8860 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.936E+004
      Log Koc:  4.287 

 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 = 1.739 (BCF = 54.77)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+007  hours   (1.285E+006 days)
    Half-Life from Model Lake : 3.364E+008  hours   (1.401E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00142         9.92         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.412           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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