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ChemSpider 2D Image | 3-Aminophenylboronic acid | C6H8BNO2

3-Aminophenylboronic acid

  • Molecular FormulaC6H8BNO2
  • Average mass136.944 Da
  • Monoisotopic mass137.064804 Da
  • ChemSpider ID83303

More details:

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

(3-Aminophenyl)boronic acid [ACD/IUPAC Name]
(3-Aminophenyl)borsäure [German] [ACD/IUPAC Name]
250-189-0 [EINECS]
280563-63-5 [RN]
30418-59-8 [RN]
3-Aminobenzeneboronic acid
3-Aminophenylboronic acid
Acide (3-aminophényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3-aminophenyl)- [ACD/Index Name]
M-AMINOPHENYLBORONIC ACID
More...

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

MFCD00007755 [DBID]
CCRIS 4693 [DBID]
MFCD00013111 [DBID]
MFCD00149554 [DBID]
MFCD00191748 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 181.2±28.4 °C
Index of Refraction: 1.582
Molar Refractivity: 36.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.47
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 38.02
Polar Surface Area: 66 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 110.5±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  1.874e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-012 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)         :   0.4486
   Biowin2 (Non-Linear Model)     :   0.3009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7616  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1799
   Biowin6 (MITI Non-Linear Model):   0.1021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.9265 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.2
      Log Koc:  2.345 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.782E+008  hours   (1.993E+007 days)
    Half-Life from Model Lake : 5.217E+009  hours   (2.174E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.08e-005       2.38         1000       
   Water     36.1            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr

Click to predict properties on the Chemicalize site


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