Boric acid H3BO3 structure – Flashcards

Flashcard maker : Joel Boykin

Molecular Formula H3BO3
Average mass 61.833 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 10.1±0.3 cm3
Polarizability 4.0±0.5 10-24cm3
Surface Tension 59.2±3.0 dyne/cm
Molar Volume 43.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      185 °C (Decomposes) Alfa Aesar 33253, 12680, 10659
      170.9 °C Jean-Claude Bradley Open Melting Point Dataset 20629
      185 °C (Decomposes) Alfa Aesar 36771, A16624, A10896
      160 °C (Decomposes) Oakwood 094443
      170.9 °C LabNetwork LN00193674
      171 °C FooDB FDB014459
    • Experimental Flash Point:

    • Experimental Gravity:

      1.435 g/mL Alfa Aesar 36771, A16624, A10896
      1.44 g/mL Oakwood 094443
      1.44 g/mL Fluorochem
      1.44 g/l Fluorochem 094443
    • Experimental Solubility:

      Soluble in water (1 gram in 18ml cold or 4ml boiling water). Solubility in water is increased by addition of HCl, citric or tartaric acid Alfa Aesar 33253
      Soluble to 600 mM in water Tocris Bioscience 3177
  • Miscellaneous
    • Safety:

      53-45 Alfa Aesar A10896, A16624, 36771
      60-61 Alfa Aesar A10896, A16624, 36771
      Danger Alfa Aesar A10896, A16624
      H360FD Alfa Aesar A10896, A16624
      P201-P308+P313 Alfa Aesar A10896, A16624
      T Abblis Chemicals AB1002298
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10896, A16624, 10659, 12680, 33253, 36771
      WARNING: Irritates eyes, lungs, may be harmful if swallowed Alfa Aesar A10896, A16624, 10659, 12680, 33253, 36771
    • Bio Activity:

      Buffers, Solvents and Solutions Tocris Bioscience 3177
      Reagents Tocris Bioscience 3177
      Widely used in buffers for electrophoresis Tocris Bioscience 3177
      Widely used in buffers for electrophoresis. Tocris Bioscience 3177

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.385
Molar Refractivity: 10.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 61 Å2
Polarizability: 4.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 43.0±3.0 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) = -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 616.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 267.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.36E-017 (Modified Grain method)
 MP (exp database): 170.9 deg C
 Subcooled liquid VP: 2.37E-015 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): 2.117e+005
 log Kow used: -0.22 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+004 mg/L (25 deg C)
 Exper. Ref: SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 50000.00
 Exper. Ref: SHIU,WY ET AL. (1990)

 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]: 2.828E-023 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) : 0.7181
 Biowin2 (Non-Linear Model) : 0.8938
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0625 (weeks )
 Biowin4 (Primary Survey Model) : 3.7585 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5282
 Biowin6 (MITI Non-Linear Model): 0.6771
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.16E-013 Pa (2.37E-015 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.49E+006 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4200 E-12 cm3/molecule-sec
 Half-Life = 25.467 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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: -0.22 (estimated)

 Volatilization from Water:
 Henry LC: 2.83E-023 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.628E+019 hours (6.782E+017 days)
 Half-Life from Model Lake : 1.776E+020 hours (7.399E+018 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 3.28e-008 611 1000 
 Water 38.7 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0711 3.24e+003 0 
 Persistence Time: 581 hr




 

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