Found 4456 results

Search term: C14H17N3O4S (Found by molecular formula)
ChemSpider 2D Image | N-{4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}butanamide | C14H17N3O4S

N-{4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}butanamide

  • Molecular FormulaC14H17N3O4S
  • Average mass323.367 Da
  • Monoisotopic mass323.093964 Da
  • ChemSpider ID607705

More details:

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

Butanamide, N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}butanamid [German] [ACD/IUPAC Name]
N-{4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}butanamide [ACD/IUPAC Name]
N-{4-[(5-Méthyl-1,2-oxazol-3-yl)sulfamoyl]phényl}butanamide [French] [ACD/IUPAC Name]
356094-23-0 [RN]
MFCD02604302
N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)butanamide
N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)butanamide
N-[4-(5-Methyl-isoxazol-3-ylsulfamoyl)-phenyl]-butyramide
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide

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

ZINC00073959 [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: 1.601
    Molar Refractivity: 81.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 14.83
    ACD/KOC (pH 5.5): 221.52
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.69
    Polar Surface Area: 110 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 236.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  120.6
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.599E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.8436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0585
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6083
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  170 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8075 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4642
      Log Koc:  3.667 

 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 = 0.986 (BCF = 9.688)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+011  hours   (8.035E+009 days)
    Half-Life from Model Lake : 2.104E+012  hours   (8.765E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       5.26e-006       1.25         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement