ChemSpider 2D Image | 4-Isobutylphenylboronic acid | C10H15BO2

4-Isobutylphenylboronic acid

  • Molecular FormulaC10H15BO2
  • Average mass178.036 Da
  • Monoisotopic mass178.116516 Da
  • ChemSpider ID2053888

More details:

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

(4-Isobutylphenyl)boronic acid [ACD/IUPAC Name]
(4-Isobutylphenyl)borsäure [German] [ACD/IUPAC Name]
[4-(2-Methylpropyl)phenyl]boronic acid
153624-38-5 [RN]
4-Isobutylphenylboronic acid
Acide (4-isobutylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[4-(2-methylpropyl)phenyl]- [ACD/Index Name]
??4-Isobutylphenylboronic acid
[153624-38-5] [RN]
[4-(2-methylpropyl)phenyl]boranediol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01632198 [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: 306.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 139.2±25.9 °C
Index of Refraction: 1.510
Molar Refractivity: 51.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.90
ACD/KOC (pH 5.5): 925.83
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 92.40
ACD/KOC (pH 7.4): 873.82
Polar Surface Area: 40 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 173.2±5.0 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-007  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  43.83
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37220 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]:  1.427E-009 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)         :   0.7175
   Biowin2 (Non-Linear Model)     :   0.7422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1098
   Biowin6 (MITI Non-Linear Model):   0.0896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0076
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9946 E-12 cm3/molecule-sec
      Half-Life =     1.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7292
      Log Koc:  3.863 

 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 = 2.103 (BCF = 126.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.474E+005  hours   (2.281E+004 days)
    Half-Life from Model Lake : 5.972E+006  hours   (2.488E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0147          28.5         1000       
   Water     11.5            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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