ChemSpider 2D Image | Ethyl {4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamate | C13H15N3O5S

Ethyl {4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamate

  • Molecular FormulaC13H15N3O5S
  • Average mass325.340 Da
  • Monoisotopic mass325.073242 Da
  • ChemSpider ID662287

More details:

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

{4-[(5-Méthyl-1,2-oxazol-3-yl)sulfamoyl]phényl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]-, ethyl ester [ACD/Index Name]
Ethyl {4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamate [ACD/IUPAC Name]
Ethyl-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamat [German] [ACD/IUPAC Name]
[4-(5-Methyl-isoxazol-3-ylsulfamoyl)-phenyl]-carbamic acid ethyl ester
93188-51-3 [RN]
ethyl (4-(N-(5-methylisoxazol-3-yl)sulfamoyl)phenyl)carbamate
ethyl (4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)carbamate
ethyl N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamate
MFCD03073694

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

MLS000089046 [DBID]
SMR000072003 [DBID]
ZINC00215190 [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: 1.606
    Molar Refractivity: 78.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 16.37
    ACD/KOC (pH 5.5): 238.60
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 15.13
    Polar Surface Area: 119 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 226.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-009  (Modified Grain method)
    Subcooled liquid VP: 3.89E-007 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):  339
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.877E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7269
   Biowin2 (Non-Linear Model)     :   0.4938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1668
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0664
 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):  5.19E-005 Pa (3.89E-007 mm Hg)
  Log Koa (Koawin est  ): 13.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0578 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7865 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): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2838
      Log Koc:  3.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.101E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.952  years  
  Kb Half-Life at pH 7:     199.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.571 (BCF = 3.724)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.233E+010  hours   (3.014E+009 days)
    Half-Life from Model Lake : 7.891E+011  hours   (3.288E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       6.23e-007       1.25         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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