ChemSpider 2D Image | Isopropenylboronic acid | C3H7BO2

Isopropenylboronic acid

  • Molecular FormulaC3H7BO2
  • Average mass85.897 Da
  • Monoisotopic mass86.053909 Da
  • ChemSpider ID9030663

More details:

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

14559-87-6 [RN]
Acide isopropénylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-(1-methylethenyl)- [ACD/Index Name]
Isopropenylboronic acid [ACD/IUPAC Name]
Isopropenylborsäure [German] [ACD/IUPAC Name]
Prop-1-en-2-ylboronic acid
(1-Methylethenyl)-boronic acid
(prop-1-en-2-yl)boronic acid
[14559-87-6] [RN]
1-Propane-2-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: 1.0±0.1 g/cm3
    Boiling Point: 169.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 47.2±6.0 kJ/mol
    Flash Point: 56.1±22.6 °C
    Index of Refraction: 1.405
    Molar Refractivity: 22.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.77
    ACD/KOC (pH 5.5): 72.24
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.75
    ACD/KOC (pH 7.4): 71.53
    Polar Surface Area: 40 Å2
    Polarizability: 8.7±0.5 10-24cm3
    Surface Tension: 28.1±3.0 dyne/cm
    Molar Volume: 89.9±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00375  (Modified Grain method)
    Subcooled liquid VP: 0.00487 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):  8464
       log Kow used: 1.38 (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]:  5.008E-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)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.8568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.5305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  0.649 Pa (0.00487 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8160 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 0.361 (BCF = 2.298)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.084E+004  hours   (451.5 days)
    Half-Life from Model Lake : 1.183E+005  hours   (4929 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.346           4.11         1000       
   Water     36.8            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 435 hr

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