ChemSpider 2D Image | 2-(4-methoxyphenyl)-N-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]acetamide | C19H19N3O5S

2-(4-methoxyphenyl)-N-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]acetamide

  • Molecular FormulaC19H19N3O5S
  • Average mass401.436 Da
  • Monoisotopic mass401.104553 Da
  • ChemSpider ID979067

More details:

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

2-(4-methoxyphenyl)-N-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]acetamide
2-(4-Methoxyphenyl)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-N-{4-[(5-méthyl-1,2-oxazol-3-yl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 4-methoxy-N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
2-(4-methoxyphenyl)-N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)acetamide
2-(4-Methoxy-phenyl)-N-[4-(5-methyl-isoxazol-3-ylsulfamoyl)-phenyl]-acetamide

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

BAS 03219150 [DBID]
MLS000068624 [DBID]
SMR000122967 [DBID]
ZINC00904164 [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: 1.632
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 37.71
ACD/KOC (pH 5.5): 431.16
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 26.23
Polar Surface Area: 119 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 288.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-013  (Modified Grain method)
    Subcooled liquid VP: 7.99E-011 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):  8.283
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -15.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0078
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0500  (months      )
   Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1001
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9858
 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):  1.07E-008 Pa (7.99E-011 mm Hg)
  Log Koa (Koawin est  ): 18.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  4.06E+005 
   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 = 201.6661 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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    :  3.907E+004
      Log Koc:  4.592 

 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 = 1.607 (BCF = 40.48)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.926E+013  hours   (3.303E+012 days)
    Half-Life from Model Lake : 8.647E+014  hours   (3.603E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.48e-006       1.27         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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