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ChemSpider 2D Image | 4-Chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide | C15H11ClN2O2S2

4-Chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide

  • Molecular FormulaC15H11ClN2O2S2
  • Average mass350.843 Da
  • Monoisotopic mass349.995056 Da
  • ChemSpider ID911997

More details:






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

4-Chlor-N-(4-phenyl-1,3-thiazol-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(4-phényl-1,3-thiazol-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-(4-phenyl-2-thiazolyl)- [ACD/Index Name]
112632-96-9 [RN]
4-Chloro-N-(4-phenyl-thiazol-2-yl)-benzenesulfonamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 540.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±30.7 °C
Index of Refraction: 1.673
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 512.48
ACD/KOC (pH 5.5): 2808.31
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 32.68
ACD/KOC (pH 7.4): 179.07
Polar Surface Area: 96 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 238.5±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-008 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):  2.169
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -9.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5262
   Biowin2 (Non-Linear Model)     :   0.1007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2393  (months      )
   Biowin4 (Primary Survey Model) :   3.1811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2433
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3023
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  6.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6652 E-12 cm3/molecule-sec
      Half-Life =     1.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.57E+004
      Log Koc:  4.553 

 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 = 2.411 (BCF = 257.8)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+008  hours   (4.846E+006 days)
    Half-Life from Model Lake : 1.269E+009  hours   (5.286E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00235         33.5         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.8             1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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