ChemSpider 2D Image | 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID | C16H14BNO6S3

3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID

  • Molecular FormulaC16H14BNO6S3
  • Average mass423.292 Da
  • Monoisotopic mass423.007629 Da
  • ChemSpider ID1431

More details:

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

[3-({[4-(Phenylsulfonyl)-2-thienyl]sulfonyl}amino)phenyl]boronic acid [ACD/IUPAC Name]
[3-({[4-(Phenylsulfonyl)-2-thienyl]sulfonyl}amino)phenyl]borsäure [German] [ACD/IUPAC Name]
3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID
Acide [3-({[4-(phénylsulfonyl)-2-thiényl]sulfonyl}amino)phényl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-[[[4-(phenylsulfonyl)-2-thienyl]sulfonyl]amino]phenyl]- [ACD/Index Name]
{3-[4-(benzenesulfonyl)thiophene-2-sulfonamido]phenyl}boronic acid
3-[4-(benzenesulfonyl)thiophene-2-sulfonamido]phenylboronic acid

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

CHEMBL113381 [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: 715.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 386.6±35.7 °C
Index of Refraction: 1.706
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 29.24
ACD/KOC (pH 5.5): 354.09
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 18.04
Polar Surface Area: 166 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 81.4±5.0 dyne/cm
Molar Volume: 262.5±5.0 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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-019  (Modified Grain method)
    Subcooled liquid VP: 1.33E-016 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):  0.3167
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.2310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4567
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  1.77E-014 Pa (1.33E-016 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7904 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.931 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    :  5.056E+004
      Log Koc:  4.704 

 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 = 1.815 (BCF = 65.32)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-019 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.036E+015  hours   (2.099E+014 days)
    Half-Life from Model Lake : 5.494E+016  hours   (2.289E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0228          5.86         1000       
   Water     12.6            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.533           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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