ChemSpider 2D Image | 5-Chloro-N-(2-methyl-1,3-benzoxazol-5-yl)-2-thiophenesulfonamide | C12H9ClN2O3S2

5-Chloro-N-(2-methyl-1,3-benzoxazol-5-yl)-2-thiophenesulfonamide

  • Molecular FormulaC12H9ClN2O3S2
  • Average mass328.794 Da
  • Monoisotopic mass327.974304 Da
  • ChemSpider ID7528532

More details:

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

2-Thiophenesulfonamide, 5-chloro-N-(2-methyl-5-benzoxazolyl)- [ACD/Index Name]
5-Chlor-N-(2-methyl-1,3-benzoxazol-5-yl)-2-thiophensulfonamid [German] [ACD/IUPAC Name]
5-Chloro-N-(2-methyl-1,3-benzoxazol-5-yl)-2-thiophenesulfonamide [ACD/IUPAC Name]
5-Chloro-N-(2-méthyl-1,3-benzoxazol-5-yl)-2-thiophènesulfonamide [French] [ACD/IUPAC Name]

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

ZINC08110109 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 496.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.1±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 79.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.99
ACD/KOC (pH 5.5): 1094.07
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 76.22
ACD/KOC (pH 7.4): 672.61
Polar Surface Area: 109 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 206.4±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  11.01
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4633
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1911  (months      )
   Biowin4 (Primary Survey Model) :   3.1395  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1773
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4151
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9594 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.515E+004
      Log Koc:  4.742 

 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 = 1.895 (BCF = 78.45)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.043E+007  hours   (3.351E+006 days)
    Half-Life from Model Lake : 8.774E+008  hours   (3.656E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.000458        2.62         1000       
   Water     9.5             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.589           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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