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ChemSpider 2D Image | 2-Naphthylboronic acid | C10H9BO2

2-Naphthylboronic acid

  • Molecular FormulaC10H9BO2
  • Average mass171.988 Da
  • Monoisotopic mass172.069565 Da
  • ChemSpider ID2016127

More details:






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

2-Naphthaleneboronic acid
2-Naphthylboronic acid [ACD/IUPAC Name]
2-Naphthylborsäure [German] [ACD/IUPAC Name]
32316-92-0 [RN]
Acide 2-naphtylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-2-naphthalenyl- [ACD/Index Name]
naphthalen-2-ylboronic acid
Naphthalene-2-boronic acid
Naphthalenyl-2-boronic acid
(naphthalen-2-yl)boronic acid
More...

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

480134_ALDRICH [DBID]
70875_FLUKA [DBID]
MFCD00236051 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 381.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 184.8±23.2 °C
Index of Refraction: 1.639
Molar Refractivity: 50.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.39
ACD/KOC (pH 5.5): 647.31
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 55.33
ACD/KOC (pH 7.4): 603.10
Polar Surface Area: 40 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 141.3±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 2.35E-007 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):  213.4
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52036 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]:  1.686E-011 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)         :   0.6657
   Biowin2 (Non-Linear Model)     :   0.6379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8191  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.1682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  3.13E-005 Pa (2.35E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8800 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9074
      Log Koc:  3.958 

 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 = 1.509 (BCF = 32.29)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.554E+007  hours   (1.897E+006 days)
    Half-Life from Model Lake : 4.968E+008  hours   (2.07E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0015          11.7         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.226           3.24e+003    0          
     Persistence Time: 770 hr




                    

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