ChemSpider 2D Image | 4-mercaptophenylboronic acid | C6H7BO2S

4-mercaptophenylboronic acid

  • Molecular FormulaC6H7BO2S
  • Average mass153.995 Da
  • Monoisotopic mass154.025986 Da
  • ChemSpider ID3631791

More details:






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

(4-Sulfanylphenyl)boronic acid [ACD/IUPAC Name]
(4-Sulfanylphenyl)borsäure [German] [ACD/IUPAC Name]
237429-33-3 [RN]
4-mercaptophenylboronic acid
Acide (4-sulfanylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(4-mercaptophenyl)- [ACD/Index Name]
MFCD03093887 [MDL number]
(4-Mercaptophenyl)boronic acid
[237429-33-3] [RN]
2081-44-9 [RN]
More...

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

524018_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 329.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 153.0±28.4 °C
Index of Refraction: 1.595
Molar Refractivity: 41.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 7.78
ACD/KOC (pH 5.5): 137.56
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.98
Polar Surface Area: 79 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 121.1±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-007  (Modified Grain method)
    Subcooled liquid VP: 2.25E-006 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):  668.7
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1315e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.575E-011 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)         :   0.6742
   Biowin2 (Non-Linear Model)     :   0.6947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2869
   Biowin6 (MITI Non-Linear Model):   0.1916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5988 E-12 cm3/molecule-sec
      Half-Life =     0.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 1.137 (BCF = 13.7)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.473E+006  hours   (3.53E+005 days)
    Half-Life from Model Lake : 9.243E+007  hours   (3.851E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00219         22.1         1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 745 hr




                    

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