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
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      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
      H315-H319-H335 Alfa Aesar H52909
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 035490
      Irritant SynQuest 69592, 8660-1-U0
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52909
      R52/53 Novochemy
      Warning Alfa Aesar H52909
      Warning Novochemy
      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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