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Search term: MF = 'C_{14}H_{15}N_{3}O_{4}S'
ChemSpider 2D Image | N-[(6-Methoxy-3-pyridinyl)carbamoyl]-4-methylbenzenesulfonamide | C14H15N3O4S

N-[(6-Methoxy-3-pyridinyl)carbamoyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC14H15N3O4S
  • Average mass321.352 Da
  • Monoisotopic mass321.078339 Da
  • ChemSpider ID2093955

More details:

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

2-methoxy-5-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]pyridine
Benzenesulfonamide, N-[[(6-methoxy-3-pyridinyl)amino]carbonyl]-4-methyl- [ACD/Index Name]
N-[(6-Methoxy-3-pyridinyl)carbamoyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[(6-Méthoxy-3-pyridinyl)carbamoyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[(6-Methoxy-3-pyridinyl)carbamoyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
[(6-methoxy(3-pyridyl))amino]-N-[(4-methylphenyl)sulfonyl]carboxamide
1-(6-METHOXY(3-PYRIDYL))-3-((4-METHYLPHENYL)SULFONYL)UREA
1-(6-methoxy-3-pyridyl)-3-tosyl-urea
1-(6-methoxypyridin-3-yl)-3-(4-methylbenzenesulfonyl)urea
1-(6-Methoxypyridin-3-yl)-3-(4-methylphenyl)sulfonylurea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00157934 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.02
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.74
Polar Surface Area: 106 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 234.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  155.2
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.866E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -12.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6266
   Biowin2 (Non-Linear Model)     :   0.4092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1419  (months      )
   Biowin4 (Primary Survey Model) :   3.3740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0172
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5358
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  37.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0558 E-12 cm3/molecule-sec
      Half-Life =     1.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.7
      Log Koc:  2.913 

 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 = 0.898 (BCF = 7.913)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.466E+010  hours   (2.278E+009 days)
    Half-Life from Model Lake : 5.963E+011  hours   (2.485E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       6.65e-006       25.5         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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