ChemSpider 2D Image | 2-Butaneboronic acid | C4H11BO2

2-Butaneboronic acid

  • Molecular FormulaC4H11BO2
  • Average mass101.940 Da
  • Monoisotopic mass102.085213 Da
  • ChemSpider ID14792022

More details:

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

2-Butaneboronic acid
88496-88-2 [RN]
Acide sec-butylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-(1-methylpropyl)- [ACD/Index Name]
MFCD06656265 [MDL number]
sec-Butylboronic acid [ACD/IUPAC Name]
sec-Butylborsäure [German] [ACD/IUPAC Name]
(butan-2-yl)boronic acid
[88496-88-2] [RN]
2-(But-2-yl)boronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 180.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.5±6.0 kJ/mol
Flash Point: 62.7±22.6 °C
Index of Refraction: 1.399
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.45
ACD/KOC (pH 5.5): 101.27
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.44
ACD/KOC (pH 7.4): 101.21
Polar Surface Area: 40 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 111.9±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    Subcooled liquid VP: 0.00207 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):  2884
       log Kow used: 1.88 (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]:  6.093E-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)         :   0.6990
   Biowin2 (Non-Linear Model)     :   0.8265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4084
   Biowin6 (MITI Non-Linear Model):   0.4878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 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):  0.276 Pa (0.00207 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000392 
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3427 E-12 cm3/molecule-sec
      Half-Life =     2.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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 = 0.745 (BCF = 5.554)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       9703  hours   (404.3 days)
    Half-Life from Model Lake : 1.059E+005  hours   (4414 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.867           48           1000       
   Water     26.4            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 594 hr

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