ChemSpider 2D Image | 5-Chloro-N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}-2-methoxybenzamide | C19H18ClN3O5S

5-Chloro-N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}-2-methoxybenzamide

  • Molecular FormulaC19H18ClN3O5S
  • Average mass435.881 Da
  • Monoisotopic mass435.065582 Da
  • ChemSpider ID1583391

More details:

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

5-Chlor-N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}-2-methoxybenzamide [ACD/IUPAC Name]
5-Chloro-N-{4-[(3,4-diméthyl-1,2-oxazol-5-yl)sulfamoyl]phényl}-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-[4-[[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl]phenyl]-2-methoxy- [ACD/Index Name]
354536-78-0 [RN]
5-Chloro-N-[4-(3,4-dimethyl-isoxazol-5-ylsulfamoyl)-phenyl]-2-methoxy-benzamide
5-chloro-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-methoxybenzamide
MFCD02371455

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

ZINC02649173 [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: 107.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 55.56
    ACD/KOC (pH 5.5): 438.25
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 2.81
    ACD/KOC (pH 7.4): 22.13
    Polar Surface Area: 119 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 301.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-014  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.5988
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.412E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -14.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8090
   Biowin2 (Non-Linear Model)     :   0.7104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7673  (months      )
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1157
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4472
 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):  3.45E-009 Pa (2.59E-011 mm Hg)
  Log Koa (Koawin est  ): 18.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  869 
       Octanol/air (Koa) model:  2.43E+006 
   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 =  18.5797 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.908 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    :  2.465E+004
      Log Koc:  4.392 

 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 = 2.442 (BCF = 276.7)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.116E+013  hours   (1.715E+012 days)
    Half-Life from Model Lake :  4.49E+014  hours   (1.871E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       8.77e-006       13.8         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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