ChemSpider 2D Image | 3,5-Dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-1,2-oxazole-4-carboxamide | C14H13N3O4S2

3,5-Dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-1,2-oxazole-4-carboxamide

  • Molecular FormulaC14H13N3O4S2
  • Average mass351.401 Da
  • Monoisotopic mass351.034760 Da
  • ChemSpider ID1859580

More details:






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

3,5-Dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
3,5-Dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3,5-Diméthyl-N-[6-(méthylsulfonyl)-1,3-benzothiazol-2-yl]-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3,5-dimethyl-N-[6-(methylsulfonyl)-2-benzothiazolyl]- [ACD/Index Name]
(3,5-dimethylisoxazol-4-yl)-N-[6-(methylsulfonyl)benzothiazol-2-yl]carboxamide
3,5-dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-4-isoxazolecarboxamide
MFCD06355913
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

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

ZINC03374849 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.44
ACD/KOC (pH 5.5): 99.88
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 24.01
Polar Surface Area: 139 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 235.5±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-012  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  310.8
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1259.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.537E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -16.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8997
   Biowin2 (Non-Linear Model)     :   0.8658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2187  (months      )
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0986
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8412
 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):  9.07E-008 Pa (6.8E-010 mm Hg)
  Log Koa (Koawin est  ): 18.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.1 
       Octanol/air (Koa) model:  7.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1643 E-12 cm3/molecule-sec
      Half-Life =     0.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.750 Hrs
   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    :  1.401E+004
      Log Koc:  4.146 

 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 = 0.464 (BCF = 2.912)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+015  hours   (1.815E+014 days)
    Half-Life from Model Lake : 4.751E+016  hours   (1.98E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       4.84e-009       19.5         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr




                    

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