Found 2416 results

Search term: MF = 'C_{19}H_{16}N_{2}O_{4}S'
ChemSpider 2D Image | N-(4-Methoxyphenyl)-N-(phenylsulfonyl)isonicotinamide | C19H16N2O4S

N-(4-Methoxyphenyl)-N-(phenylsulfonyl)isonicotinamide

  • Molecular FormulaC19H16N2O4S
  • Average mass368.406 Da
  • Monoisotopic mass368.083069 Da
  • ChemSpider ID1043422

More details:

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

4-Pyridinecarboxamide, N-(4-methoxyphenyl)-N-(phenylsulfonyl)- [ACD/Index Name]
N-(4-Methoxyphenyl)-N-(phenylsulfonyl)isonicotinamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-N-(phenylsulfonyl)isonicotinamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-N-(phénylsulfonyl)isonicotinamide [French] [ACD/IUPAC Name]
710989-97-2 [RN]
AC1LOM2V
AGN-PC-0K2GSP
AKOS001780919
CHEMBL1457995
HMS2968K12
More...

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

AQ-390/42850026 [DBID]
ZINC01050109 [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: 566.2±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.2±31.8 °C
    Index of Refraction: 1.633
    Molar Refractivity: 97.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.79
    ACD/KOC (pH 5.5): 346.45
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.79
    ACD/KOC (pH 7.4): 346.46
    Polar Surface Area: 85 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 273.7±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.88E-009 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):  40.43
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.5465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1348  (months      )
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1149
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5532
 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):  5.17E-007 Pa (3.88E-009 mm Hg)
  Log Koa (Koawin est  ): 13.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8329 E-12 cm3/molecule-sec
      Half-Life =     0.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5874
      Log Koc:  3.769 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+010  hours   (4.336E+008 days)
    Half-Life from Model Lake : 1.135E+011  hours   (4.73E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000221        20           1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement