ChemSpider 2D Image | L-696229 | C17H18N2O2

L-696229

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID65290

More details:

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

135525-71-2 [RN]
2(1H)-Pyridinone, 3-[2-(2-benzoxazolyl)ethyl]-5-ethyl-6-methyl- [ACD/Index Name]
3-[2-(1,3-Benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-[2-(1,3-Benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-2(1H)-pyridinone [ACD/IUPAC Name]
3-[2-(1,3-Benzoxazol-2-yl)éthyl]-5-éthyl-6-méthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methylpyridin-2-ol
I3C7FZT2V8
L-696229
2(1H)-Pyridinone, 3-(2-(2-benzoxazolyl)ethyl)-5-ethyl-6-methyl-
2(1H)-Pyridinone, 3-[2-(2-benzoxazoyl)ethyl]-5-ethyl-6-methyl
More...

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

AIDS003337 [DBID]
AIDS-003337 [DBID]
L 696229 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.1±26.5 °C
Index of Refraction: 1.581
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.03
ACD/KOC (pH 5.5): 1045.70
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.06
ACD/KOC (pH 7.4): 1045.93
Polar Surface Area: 55 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 245.5±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  8.816
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.765E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -10.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8779
   Biowin2 (Non-Linear Model)     :   0.9062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0818
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4160
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  47.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2486 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.407 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.245E+005
      Log Koc:  5.095 

 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 = 2.227 (BCF = 168.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+009  hours   (5.176E+007 days)
    Half-Life from Model Lake : 1.355E+010  hours   (5.646E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       5.26e-005       0.118        1000       
   Water     11.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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