Found 1 result

Search term: DXVDIABCQFZMRR-LILDFLRNCX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Chloro-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(4-morpholinyl)-2-oxoethoxy]benzenesulfonamide | C16H18ClN3O6S

5-Chloro-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(4-morpholinyl)-2-oxoethoxy]benzenesulfonamide

  • Molecular FormulaC16H18ClN3O6S
  • Average mass415.849 Da
  • Monoisotopic mass415.060486 Da
  • ChemSpider ID4471702

More details:

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

5-Chlor-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(4-morpholinyl)-2-oxoethoxy]benzolsulfonamid [German] [ACD/IUPAC Name]
5-Chloro-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(4-morpholinyl)-2-oxoethoxy]benzenesulfonamide [ACD/IUPAC Name]
5-Chloro-N-(5-méthyl-1,2-oxazol-3-yl)-2-[2-(4-morpholinyl)-2-oxoéthoxy]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 5-chloro-N-(5-methyl-3-isoxazolyl)-2-[2-(4-morpholinyl)-2-oxoethoxy]- [ACD/Index Name]
2-(4-chloro-2-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenoxy)-1-morpholin-4-ylethan-1-one
5-chloro-N-(5-methyl-1,2-oxazol-3-yl)-2-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
5-chloro-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(morpholin-4-yl)-2-oxoethoxy]benzene-1-sulfonamide
5-chloro-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(morpholin-4-yl)-2-oxoethoxy]benzenesulfonamide
5-chloro-N-(5-methylisoxazol-3-yl)-2-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
893782-50-8 [RN]
More...

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

A4147/0176710 [DBID]
ZINC06659091 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 675.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 362.2±34.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 96.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.28
    ACD/KOC (pH 5.5): 197.34
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.53
    Polar Surface Area: 119 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 281.6±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1064
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2077.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.052E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -15.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4165
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8777  (months      )
   Biowin4 (Primary Survey Model) :   3.2867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0071
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4209
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 16.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  3.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.2305 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.593 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  647.1
      Log Koc:  2.811 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.836E+014  hours   (1.182E+013 days)
    Half-Life from Model Lake : 3.094E+015  hours   (1.289E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.49e-008       0.986        1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement