ChemSpider 2D Image | Ethylboronic acid | C2H7BO2

Ethylboronic acid

  • Molecular FormulaC2H7BO2
  • Average mass73.887 Da
  • Monoisotopic mass74.053909 Da
  • ChemSpider ID454591

More details:






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

Acide éthylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-ethyl- [ACD/Index Name]
Boronic acid, ethyl-
Ethylboronic acid [ACD/IUPAC Name]
Ethylborsäure [German] [ACD/IUPAC Name]
Ethyldihydroxyborane
"BORONIC ACID, ETHYL-"|ETHYLBORONIC ACID
[4433-63-0]
1,6,7-TRIHYDROXY-3-METHOXY-2-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]XANTHEN-9-ONE
1042801-04-6 [RN]
More...

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

MFCD01074536 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06351]
    • Safety:

      20/21/22 Novochemy [NC-06351]
      20/21/36/37/39 Novochemy [NC-06351]
      26-37 Alfa Aesar L19959
      36/37/38 Alfa Aesar L19959
      GHS07; GHS09 Novochemy [NC-06351]
      H315-H319-H335 Alfa Aesar L19959
      H332; H403 Novochemy [NC-06351]
      IRRITANT, REFRIGERATE Matrix Scientific 007686
      Irritant/Air Sensitive/Store under Argon/Keep Cold SynQuest 60585, 6160-1-X1
      P280g-P305+P351+P338 Alfa Aesar L19959
      P305+P351+P338; P376; P270 Novochemy [NC-06351]
      Warning Alfa Aesar L19959
      Warning Novochemy [NC-06351]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L19959
      Xn Novochemy [NC-06351]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 154.0±23.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.5±6.0 kJ/mol
Flash Point: 47.0±22.6 °C
Index of Refraction: 1.371
Molar Refractivity: 17.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.93
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.87
Polar Surface Area: 40 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 78.5±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00767  (Modified Grain method)
    MP  (exp database):  40 deg C
    Subcooled liquid VP: 0.0105 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):  1.998e+004
       log Kow used: 0.97 (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:
       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]:  3.732E-008 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)         :   0.7124
   Biowin2 (Non-Linear Model)     :   0.8765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.6988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8483 E-12 cm3/molecule-sec
      Half-Life =     5.787 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.349E+004  hours   (561.9 days)
    Half-Life from Model Lake : 1.472E+005  hours   (6133 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.748           139          1000       
   Water     35.8            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 565 hr




                    

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