ChemSpider 2D Image | 1-(Phenylsulfonyl)-2-indoleboronic acid | C14H12BNO4S

1-(Phenylsulfonyl)-2-indoleboronic acid

  • Molecular FormulaC14H12BNO4S
  • Average mass301.125 Da
  • Monoisotopic mass301.058014 Da
  • ChemSpider ID2056549

More details:

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

[1-(Phenylsulfonyl)-1H-indol-2-yl]boronic acid [ACD/IUPAC Name]
[1-(Phenylsulfonyl)-1H-indol-2-yl]borsäure [German] [ACD/IUPAC Name]
1-(phenylsulfonyl)-1H-indol-2-ylboronic acid
1-(Phenylsulfonyl)-2-indoleboronic acid
1-(Phenylsulfonyl)-2-indolylboronic acid
342404-46-0 [RN]
Acide [1-(phénylsulfonyl)-1H-indol-2-yl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[1-(phenylsulfonyl)-1H-indol-2-yl]- [ACD/Index Name]
(1-(Phenylsulfonyl)-1H-indol-2-yl)boronic acid
[1-(benzenesulfonyl)-1H-indol-2-yl]boronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03086094 [DBID]
563862_ALDRICH [DBID]
CCRIS 4693 [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: 581.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.4±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 79.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.10
ACD/KOC (pH 5.5): 504.75
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 24.22
ACD/KOC (pH 7.4): 290.40
Polar Surface Area: 88 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 223.1±7.0 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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-012 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):  28.96
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-016 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)         :   0.7323
   Biowin2 (Non-Linear Model)     :   0.6299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1015
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       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 = 154.6969 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 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    :  1.118E+005
      Log Koc:  5.049 

 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 = 1.663 (BCF = 46.02)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.343E+012  hours   (1.809E+011 days)
    Half-Life from Model Lake : 4.737E+013  hours   (1.974E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000833        1.66         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.337           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


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