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ChemSpider 2D Image | OL135 | C21H22N2O2

OL135

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID8602434

More details:






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

1-Heptanone, 7-phenyl-1-[5-(2-pyridinyl)-2-oxazolyl]- [ACD/Index Name]
7-Phenyl-1-[5-(2-pyridinyl)-1,3-oxazol-2-yl]-1-heptanon [German] [ACD/IUPAC Name]
7-Phenyl-1-[5-(2-pyridinyl)-1,3-oxazol-2-yl]-1-heptanone [ACD/IUPAC Name]
7-Phényl-1-[5-(2-pyridinyl)-1,3-oxazol-2-yl]-1-heptanone [French] [ACD/IUPAC Name]
7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
OL135
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-phenylheptane
681135-77-3 [RN]
7-phenyl-1-(5-(pyridin-2-yl)oxazol-2-yl)heptan-1-one
7-Phenyl-1-(5-pyridin-2-yl-oxazol-2-yl)-heptan-1-one
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.5±30.7 °C
Index of Refraction: 1.563
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.57
ACD/KOC (pH 5.5): 2125.59
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.58
ACD/KOC (pH 7.4): 2125.69
Polar Surface Area: 56 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 298.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-009  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  1.38
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6234
   Biowin2 (Non-Linear Model)     :   0.1892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1707  (months      )
   Biowin4 (Primary Survey Model) :   3.2606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0750
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3573
 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):  3.03E-005 Pa (2.27E-007 mm Hg)
  Log Koa (Koawin est  ): 15.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0991 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6291 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.509E+005
      Log Koc:  5.930 

 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 = 1.837 (BCF = 68.78)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+009  hours   (1.04E+008 days)
    Half-Life from Model Lake : 2.723E+010  hours   (1.134E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       1.17e-005       8.38         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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