ChemSpider 2D Image | (4-Cyclopropylphenyl)boronic acid | C9H11BO2

(4-Cyclopropylphenyl)boronic acid

  • Molecular FormulaC9H11BO2
  • Average mass161.993 Da
  • Monoisotopic mass162.085205 Da
  • ChemSpider ID2125575

More details:

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

(4-Cyclopropylphenyl)boronic acid [ACD/IUPAC Name]
(4-Cyclopropylphenyl)borsäure [German] [ACD/IUPAC Name]
302333-80-8 [RN]
4-Cyclopropyl-benzeneboronic acid
Acide (4-cyclopropylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(4-cyclopropylphenyl)- [ACD/Index Name]
MFCD01309064 [MDL number]
(4-Cyclopropylphenyl)boronicacid
[302333-80-8] [RN]
2-Picoline-5-boronic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 320.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 147.5±25.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 45.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.33
    ACD/KOC (pH 5.5): 381.10
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.12
    ACD/KOC (pH 7.4): 364.82
    Polar Surface Area: 40 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 45.6±5.0 dyne/cm
    Molar Volume: 138.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-007  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  171
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.116e+005 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]:  3.590E-010 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)         :   0.7251
   Biowin2 (Non-Linear Model)     :   0.7834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2928
   Biowin6 (MITI Non-Linear Model):   0.2819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1330
 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):  0.000331 Pa (2.48E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00907 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.247 
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0212 E-12 cm3/molecule-sec
      Half-Life =     2.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 1.638 (BCF = 43.47)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.076E+006  hours   (8.649E+004 days)
    Half-Life from Model Lake : 2.264E+007  hours   (9.435E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.00857         51.1         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.303           3.24e+003    0          
     Persistence Time: 774 hr

    Click to predict properties on the Chemicalize site


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