ChemSpider 2D Image | 2,2-Dimethylethenylboronic acid | C4H9BO2

2,2-Dimethylethenylboronic acid

  • Molecular FormulaC4H9BO2
  • Average mass99.924 Da
  • Monoisotopic mass100.069557 Da
  • ChemSpider ID2043986

More details:

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

(2-Methyl-1-propen-1-yl)boronic acid [ACD/IUPAC Name]
(2-Methyl-1-propen-1-yl)borsäure [German] [ACD/IUPAC Name]
(2-Methylprop-1-en-1-yl)boronic acid
14559-88-7 [RN]
2,2-Dimethylethenylboronic acid
2-Methyl-1-propenylboronic acid
Acide (2-méthyl-1-propén-1-yl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
(2,2-dimethylethenyl)boronic acid
[14559-88-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01074609 [DBID]
BB-2516 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 190.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±6.0 kJ/mol
    Flash Point: 69.1±22.6 °C
    Index of Refraction: 1.428
    Molar Refractivity: 27.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 98.61
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.27
    ACD/KOC (pH 7.4): 98.24
    Polar Surface Area: 40 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 29.8±3.0 dyne/cm
    Molar Volume: 104.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000531  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  3458
       log Kow used: 1.79 (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]:  2.019E-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)         :   0.7000
   Biowin2 (Non-Linear Model)     :   0.8306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.4276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4520 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193
      Log Koc:  2.286 

 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 = 0.679 (BCF = 4.774)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.899E+004  hours   (1208 days)
    Half-Life from Model Lake : 3.163E+005  hours   (1.318E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.13            1.64         1000       
   Water     31.4            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 468 hr

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