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Search term: AAPWCIWYSSCVPX-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Diphenyl(2-pyridinecarboxylato-kappa~2~N,O)boron | C18H14BNO2

Diphenyl(2-pyridinecarboxylato-κ2N,O)boron

  • Molecular FormulaC18H14BNO2
  • Average mass287.120 Da
  • Monoisotopic mass287.111755 Da
  • ChemSpider ID2117463

More details:






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

Boron, diphenyl(2-pyridinecarboxylato-κN1,κO2)- [ACD/Index Name]
Diphenyl(2-pyridincarboxylato-κ2N,O)bor [German] [ACD/IUPAC Name]
Diphényl(2-pyridinecarboxylato-κ2N,O)bore [French] [ACD/IUPAC Name]
Diphenyl(2-pyridinecarboxylato-κ2N,O)boron [ACD/IUPAC Name]
3-oxo-1,1-diphenyl-1H,3H-2,1-[1,3,2]oxazaborolo[3,4-a][1]pyridin-8-ylium-1-uide
noname

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 30 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-008  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  175.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.67 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]:  6.196E-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)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0270
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 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):  0.000102 Pa (7.63E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.516 
       Mackay model           :  0.702 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2370 E-12 cm3/molecule-sec
      Half-Life =     2.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.504E+005
      Log Koc:  5.177 

 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 = 1.030 (BCF = 10.73)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.601E+007  hours   (6.671E+005 days)
    Half-Life from Model Lake : 1.747E+008  hours   (7.278E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.00128         60.6         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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