ChemSpider 2D Image | N-[(4-Methoxyphenyl)sulfonyl]-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)nicotinamide | C24H16N2O6S2

N-[(4-Methoxyphenyl)sulfonyl]-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)nicotinamide

  • Molecular FormulaC24H16N2O6S2
  • Average mass492.524 Da
  • Monoisotopic mass492.044983 Da
  • ChemSpider ID3567639

More details:

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

3-Pyridinecarboxamide, N-[(4-methoxyphenyl)sulfonyl]-N-(2-oxonaphth[2,1-d]-1,3-oxathiol-5-yl)- [ACD/Index Name]
N-[(4-Methoxyphenyl)sulfonyl]-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)nicotinamid [German] [ACD/IUPAC Name]
N-[(4-Methoxyphenyl)sulfonyl]-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)nicotinamide [ACD/IUPAC Name]
N-[(4-Méthoxyphényl)sulfonyl]-N-(2-oxonaphto[2,1-d][1,3]oxathiol-5-yl)nicotinamide [French] [ACD/IUPAC Name]
865099-27-0 [RN]
N-((4-methoxyphenyl)sulfonyl)-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)nicotinamide
N-(4-methoxybenzenesulfonyl)-N-{2-oxo-2H-naphtho[2,1-d][1,3]oxathiol-5-yl}pyridine-3-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 740.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 401.8±35.7 °C
Index of Refraction: 1.719
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 589.94
ACD/KOC (pH 5.5): 3349.06
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 590.06
ACD/KOC (pH 7.4): 3349.71
Polar Surface Area: 137 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 324.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-017  (Modified Grain method)
    Subcooled liquid VP: 1.06E-013 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):  0.3221
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4899
   Biowin2 (Non-Linear Model)     :   0.0326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8362  (months      )
   Biowin4 (Primary Survey Model) :   3.1941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4871
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3350
 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):  1.41E-011 Pa (1.06E-013 mm Hg)
  Log Koa (Koawin est  ): 16.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+005 
       Octanol/air (Koa) model:  2.42E+004 
   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 =   9.1843 E-12 cm3/molecule-sec
      Half-Life =     1.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.975 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    :  3.463E+004
      Log Koc:  4.539 

 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 = 1.354 (BCF = 22.61)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+013  hours   (4.672E+011 days)
    Half-Life from Model Lake : 1.223E+014  hours   (5.097E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0123          28           1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.156           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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