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Search term: 8152806 (Found by CSID)
ChemSpider 2D Image | CAY10401 | C24H34N2O2

CAY10401

  • Molecular FormulaC24H34N2O2
  • Average mass382.539 Da
  • Monoisotopic mass382.262024 Da
  • ChemSpider ID8152806

More details:

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

1-([1,3]Oxazolo[4,5-b]pyridin-2-yl)-9-octadecin-1-on [German] [ACD/IUPAC Name]
1-([1,3]Oxazolo[4,5-b]pyridin-2-yl)-9-octadecyn-1-one [ACD/IUPAC Name]
1-([1,3]Oxazolo[4,5-b]pyridin-2-yl)-9-octadécyn-1-one [French] [ACD/IUPAC Name]
1-([1,3]oxazolo[4,5-b]pyridin-2-yl)octadec-9-yn-1-one
288862-89-5 [RN]
9-Octadecyn-1-one, 1-oxazolo[4,5-b]pyridin-2-yl- [ACD/Index Name]
CAY10401
1-{[1,3]OXAZOLO[4,5-B]PYRIDIN-2-YL}OCTADEC-9-YN-1-ONE
1-oxazolo[4,5-b]pyridin-2-yl-9-octadecyn-1-one
1-Oxazolo[4,5-b]pyridin-2-yl-octadec-9-yn-1-one
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 508.3±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.2±31.8 °C
Index of Refraction: 1.529
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 265682.03
ACD/KOC (pH 5.5): 265664.25
ACD/LogD (pH 7.4): 7.44
ACD/BCF (pH 7.4): 265682.03
ACD/KOC (pH 7.4): 265664.25
Polar Surface Area: 56 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 371.7±3.0 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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-010  (Modified Grain method)
    Subcooled liquid VP: 5.5E-008 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):  0.002441
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041518 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -9.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6807
   Biowin2 (Non-Linear Model)     :   0.2625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4087
   Biowin6 (MITI Non-Linear Model):   0.2155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1245
 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):  7.33E-006 Pa (5.5E-008 mm Hg)
  Log Koa (Koawin est  ): 16.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8775 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.257 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.225E+006
      Log Koc:  6.718 

 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 = 2.104 (BCF = 127)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+008  hours   (5.017E+006 days)
    Half-Life from Model Lake : 1.314E+009  hours   (5.473E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00073         4.51         1000       
   Water     1.69            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 4.03e+003 hr

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