ChemSpider 2D Image | 7-Diethylamino-3-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-chromen-2-one | C20H18N4O3

7-Diethylamino-3-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-chromen-2-one

  • Molecular FormulaC20H18N4O3
  • Average mass362.382 Da
  • Monoisotopic mass362.137878 Da
  • ChemSpider ID947170

More details:

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

2H-1-Benzopyran-2-one, 7-(diethylamino)-3-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
7-(Diethylamino)-3-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(Diethylamino)-3-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2H-chromen-2-one [ACD/IUPAC Name]
7-(Diéthylamino)-3-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-(diethylamino)-3-[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]-2H-chromen-2-one
7-Diethylamino-3-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-chromen-2-one
333773-20-9 [RN]
7-(diethylamino)-3-(5-(3-pyridyl)(1,3,4-oxadiazol-2-yl))chromen-2-one
7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one
7-(diethylamino)-3-[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one

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

BAS 01020110 [DBID]
TimTec1_006466 [DBID]
ZINC00846040 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.8±34.3 °C
    Index of Refraction: 1.630
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.98
    ACD/KOC (pH 5.5): 1543.48
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.23
    ACD/KOC (pH 7.4): 1545.41
    Polar Surface Area: 81 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 278.0±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-012  (Modified Grain method)
    Subcooled liquid VP: 8.18E-010 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):  112.1
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  928.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -13.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3894
   Biowin2 (Non-Linear Model)     :   0.1280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0696  (months      )
   Biowin4 (Primary Survey Model) :   3.2471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0228
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2746
 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):  1.09E-007 Pa (8.18E-010 mm Hg)
  Log Koa (Koawin est  ): 15.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.5 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.8667 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.175E+004
      Log Koc:  4.338 

 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 = 0.803 (BCF = 6.356)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+012  hours   (9.966E+010 days)
    Half-Life from Model Lake : 2.609E+013  hours   (1.087E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       5.99e-006       0.597        1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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