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

(4-Isopropenylphenyl)boronic acid

  • Molecular FormulaC9H11BO2
  • Average mass161.993 Da
  • Monoisotopic mass162.085205 Da
  • ChemSpider ID213209

More details:

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

(4-(Prop-1-en-2-yl)phenyl)boronic acid
(4-Isopropenylphenyl)boronic acid [ACD/IUPAC Name]
(4-Isopropenylphenyl)borsäure [German] [ACD/IUPAC Name]
6962-76-1 [RN]
Acide (4-isopropénylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[4-(1-methylethenyl)phenyl]- [ACD/Index Name]
[4-(PROP-1-EN-2-YL)PHENYL]BORONIC ACID
3-METHYL-2,4-DI(PYRIDIN-2-YL)PENTAN-3-OL
4-(prop-1-en-2-yl)phenylboronic acid
88161-25-5 [RN]
More...

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

NSC54014 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 311.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 142.0±25.9 °C
Index of Refraction: 1.530
Molar Refractivity: 46.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.41
ACD/KOC (pH 5.5): 500.10
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.88
ACD/KOC (pH 7.4): 469.56
Polar Surface Area: 40 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 151.3±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  138.9
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1833e+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]:  8.778E-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)         :   0.6704
   Biowin2 (Non-Linear Model)     :   0.6700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2759
   Biowin6 (MITI Non-Linear Model):   0.1688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2277
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6492 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.392 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4036
      Log Koc:  3.606 

 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 = 1.720 (BCF = 52.43)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.489E+005  hours   (3.537E+004 days)
    Half-Life from Model Lake : 9.261E+006  hours   (3.859E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0168          1.42         1000       
   Water     17.6            360          1000       
   Soil      82              720          1000       
   Sediment  0.383           3.24e+003    0          
     Persistence Time: 720 hr

Click to predict properties on the Chemicalize site


Advertisement