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Search term: MF = 'C_{18}H_{16}ClN_{3}O_{4}S'
ChemSpider 2D Image | MFCD00249616 | C18H16ClN3O4S

MFCD00249616

  • Molecular FormulaC18H16ClN3O4S
  • Average mass405.855 Da
  • Monoisotopic mass405.054993 Da
  • ChemSpider ID853362

More details:

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

4-Chlor-N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-CHLORO-N-(4-(3,4-DIMETHYL-ISOXAZOL-5-YLSULFAMOYL)-PHENYL)-BENZAMIDE
4-chloro-N-(4-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}phenyl)benzamide
4-Chloro-N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}benzamide [ACD/IUPAC Name]
4-Chloro-N-{4-[(3,4-diméthyl-1,2-oxazol-5-yl)sulfamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[4-[[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
MFCD00249616
324070-60-2 [RN]
4-chloro-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]benzamide
AC1LK45J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11151044 [DBID]
ZINC00631276 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 101.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 44.09
    ACD/KOC (pH 5.5): 371.82
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 18.74
    Polar Surface Area: 110 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 277.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-010 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):  1.081
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -13.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6914
   Biowin2 (Non-Linear Model)     :   0.2840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8918  (months      )
   Biowin4 (Primary Survey Model) :   3.1652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2138
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6410
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 17.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  1.2E+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 =  13.2770 E-12 cm3/molecule-sec
      Half-Life =     0.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.667 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    :  3.392E+004
      Log Koc:  4.530 

 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 = 2.380 (BCF = 239.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.35E+012  hours   (9.79E+010 days)
    Half-Life from Model Lake : 2.563E+013  hours   (1.068E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       3.38e-005       19.3         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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