ChemSpider 2D Image | Butylboronic acid | C4H11BO2

Butylboronic acid

  • Molecular FormulaC4H11BO2
  • Average mass101.940 Da
  • Monoisotopic mass102.085213 Da
  • ChemSpider ID19286

More details:






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

1-BUTANE BORONIC ACID
1-Butaneboronic acid
1-Butylboronic acid
224-607-7 [EINECS]
4426-47-5 [RN]
Acide butylboronique [ACD/IUPAC Name]
Acide butylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-butyl- [ACD/Index Name]
Butylboronic acid [ACD/IUPAC Name]
Butylborsäure [German] [ACD/IUPAC Name]
More...

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

MFCD00002106 [DBID]
163244_ALDRICH [DBID]
19667_FLUKA [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-12856]
    • Safety:

      20/21/22 Novochemy [NC-12856]
      20/21/36/37/39 Novochemy [NC-12856]
      26-37 Alfa Aesar A13725
      26-37-60 Alfa Aesar A13725
      36/37/38 Alfa Aesar A13725
      GHS07; GHS09 Novochemy [NC-12856]
      H304; H332; H403 Novochemy [NC-12856]
      H315-H319-H335 Alfa Aesar A13725
      IRRITANT Matrix Scientific 035280
      Irritant/Hygroscopic/Air Sensitive/Store under Argon/Store at -20?C SynQuest 6160-1-06
      Irritant/Hygroscopic/Air Sensitive/Store under Argon/Store at -20°C SynQuest 6160-1-06
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13725
      P305+P351+P338; P376; P270 Novochemy [NC-12856]
      R22 Novochemy [NC-12856]
      Warning Alfa Aesar A13725
      Warning Novochemy [NC-12856]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13725
      Xi Abblis Chemicals AB1002046

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.5±6.0 kJ/mol
Flash Point: 68.2±22.6 °C
Index of Refraction: 1.401
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.05
ACD/KOC (pH 5.5): 110.93
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.05
ACD/KOC (pH 7.4): 110.81
Polar Surface Area: 40 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 111.5±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000228  (Modified Grain method)
    MP  (exp database):  94-96 deg C
    Subcooled liquid VP: 0.00106 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):  2496
       log Kow used: 1.95 (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]:  1.225E-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)         :   0.8074
   Biowin2 (Non-Linear Model)     :   0.9679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2722  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5575
   Biowin6 (MITI Non-Linear Model):   0.7090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7324 E-12 cm3/molecule-sec
      Half-Life =     2.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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 = 0.801 (BCF = 6.327)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.825E+004  hours   (2010 days)
    Half-Life from Model Lake : 5.264E+005  hours   (2.193E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.352           54.2         1000       
   Water     23.6            208          1000       
   Soil      76              416          1000       
   Sediment  0.0719          1.87e+003    0          
     Persistence Time: 422 hr




                    

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