ChemSpider 2D Image | Indole-4-boronic acid | C8H8BNO2

Indole-4-boronic acid

  • Molecular FormulaC8H8BNO2
  • Average mass160.966 Da
  • Monoisotopic mass161.064804 Da
  • ChemSpider ID2043862

More details:

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

1H-indol-4-yl-4-boronic acid
1H-Indol-4-ylboronic acid [ACD/IUPAC Name]
1H-Indol-4-ylborsäure [German] [ACD/IUPAC Name]
220465-43-0 [RN]
acide 1H-indol-4-ylboronique [ACD/IUPAC Name]
Acide 1H-indol-4-ylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-1H-indol-4-yl- [ACD/Index Name]
Indole-4-boronic acid
(1H-indol-4-yl)boronic acid
1508126-84-8 [RN]
More...

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

MFCD03095175 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H53037
      36/37/38 Alfa Aesar H53037
      H315-H319-H335 Alfa Aesar H53037
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H53037
      Warning Alfa Aesar H53037
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H53037

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.8±26.5 °C
Index of Refraction: 1.662
Molar Refractivity: 44.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.05
ACD/KOC (pH 5.5): 230.71
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.96
ACD/KOC (pH 7.4): 229.22
Polar Surface Area: 56 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 120.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  2149
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.687e+005 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]:  5.283E-013 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)         :   0.6709
   Biowin2 (Non-Linear Model)     :   0.6733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8434  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2743
   Biowin6 (MITI Non-Linear Model):   0.1794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.2800 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 0.651 (BCF = 4.479)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.406E+009  hours   (5.859E+007 days)
    Half-Life from Model Lake : 1.534E+010  hours   (6.392E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000112        1.66         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 681 hr

Click to predict properties on the Chemicalize site


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