3-Aminophenylboronic acid C6H8BNO2 structure

C6H8BNO2 structure
Molecular Formula C6H8BNO2
Average mass 136.944 Da
Density 1.2±0.1 g/cm3
Boiling Point 376.0±44.0 °C at 760 mmHg
Flash Point 181.2±28.4 °C
Molar Refractivity 36.9±0.4 cm3
Polarizability 14.6±0.5 10-24cm3
Surface Tension 54.0±5.0 dyne/cm
Molar Volume 110.5±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-11527]
      ,
      [NC-35518]
    • Safety:

      20/21/22 Novochemy
      [NC-11527]
      ,
      [NC-35518]
      20/21/36/37/39 Novochemy
      [NC-11527]
      ,
      [NC-35518]
      22-24/25 Alfa Aesar A18189
      26-37 Alfa Aesar H52909, A17240, H52595
      26-37-60 Alfa Aesar H52909, H52595
      36/37/38 Alfa Aesar H52909, A17240, H52595
      36/38 Alfa Aesar A18189
      GHS07; GHS09 Novochemy
      [NC-11527]
      ,
      [NC-35518]
      H315-H319-H335 Alfa Aesar H52909
      H332; H403 Novochemy
      [NC-11527]
      ,
      [NC-35518]
      IRRITANT Matrix Scientific 035490
      Irritant SynQuest 69592, 8660-1-U0
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-11527]
      ,
      [NC-35518]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52909
      R52/53 Novochemy
      [NC-11527]
      ,
      [NC-35518]
      Warning Alfa Aesar H52909
      Warning Novochemy
      [NC-11527]
      ,
      [NC-35518]
      WARNING: Causes CNS effects, skin, eye, & lung irritation Alfa Aesar A17240
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52909, A17240, A18189, H52595
      WARNING: Irritates skin and eyes Alfa Aesar A18189
      Xi Abblis Chemicals AB1004656

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

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




 

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