Found 19 results

Search term: MF = 'C_{14}H_{11}BO_{2}'
ChemSpider 2D Image | [2-(Phenylethynyl)phenyl]boronic acid | C14H11BO2

[2-(Phenylethynyl)phenyl]boronic acid

  • Molecular FormulaC14H11BO2
  • Average mass222.047 Da
  • Monoisotopic mass222.085205 Da
  • ChemSpider ID307495

More details:

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

[2-(Phenylethinyl)phenyl]borsäure [German] [ACD/IUPAC Name]
[2-(Phenylethynyl)phenyl]boronic acid [ACD/IUPAC Name]
Acide [2-(phényléthynyl)phényl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[2-(2-phenylethynyl)phenyl]- [ACD/Index Name]
124160-41-4 [RN]

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

NSC404894 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 217.9±29.3 °C
Index of Refraction: 1.631
Molar Refractivity: 65.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.69
ACD/KOC (pH 5.5): 2071.74
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 276.76
ACD/KOC (pH 7.4): 1900.53
Polar Surface Area: 40 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 183.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 9.97E-009 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):  22.17
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3887.4 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]:  3.242E-012 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)         :   0.7699
   Biowin2 (Non-Linear Model)     :   0.8395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  1.33E-006 Pa (9.97E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3200 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.378 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+005
      Log Koc:  5.021 

 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 = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.691E+008  hours   (1.121E+007 days)
    Half-Life from Model Lake : 2.936E+009  hours   (1.223E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00257         7.7          1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement