ChemSpider 2D Image | 1,1'-Binaphthalen-2-ylboronic acid | C20H15BO2

1,1'-Binaphthalen-2-ylboronic acid

  • Molecular FormulaC20H15BO2
  • Average mass298.143 Da
  • Monoisotopic mass298.116516 Da
  • ChemSpider ID9165353

More details:

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

1,1'-Binaphthalen-2-ylboronic acid [ACD/IUPAC Name]
1,1'-Binaphthalin-2-ylborsäure [German] [ACD/IUPAC Name]
Acide 1,1'-binaphtalén-2-ylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-[1,1'-binaphthalen]-2-yl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.5±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.8±32.3 °C
Index of Refraction: 1.727
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7681.20
ACD/KOC (pH 5.5): 21019.77
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7001.91
ACD/KOC (pH 7.4): 19160.88
Polar Surface Area: 40 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 234.0±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-015  (Modified Grain method)
    Subcooled liquid VP: 1.17E-012 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):  0.01069
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0288 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]:  2.187E-013 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)         :   0.6056
   Biowin2 (Non-Linear Model)     :   0.2270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0680
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4045
 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):  1.56E-010 Pa (1.17E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8676 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.049E+006
      Log Koc:  6.607 

 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 = 3.773 (BCF = 5928)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.622E+009  hours   (1.926E+008 days)
    Half-Life from Model Lake : 5.042E+010  hours   (2.101E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0641          4.15         1000       
   Water     4.81            900          1000       
   Soil      41.9            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

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