Found 65 results

Search term: MF = 'C_{19}H_{18}N_{3}O_{3}'
ChemSpider 2D Image | 3-(4-{(2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl}phenyl)-5-oxo-2,5-dihydro-1,2,3-oxadiazol-3-ium | C19H18N3O3

3-(4-{(2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl}phenyl)-5-oxo-2,5-dihydro-1,2,3-oxadiazol-3-ium

  • Molecular FormulaC19H18N3O3
  • Average mass336.364 Da
  • Monoisotopic mass336.134277 Da
  • ChemSpider ID4951819

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

1,2,3-Oxadiazolium, 3-[4-[(2E)-3-[4-(dimethylamino)phenyl]-1-oxo-2-propen-1-yl]phenyl]-2,5-dihydro-5-oxo- [ACD/Index Name]
3-(4-{(2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl}phenyl)-5-oxo-2,5-dihydro-1,2,3-oxadiazol-3-ium [ACD/IUPAC Name]
3-(4-{(2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl}phenyl)-5-oxo-2,5-dihydro-1,2,3-oxadiazol-3-ium [German] [ACD/IUPAC Name]
3-(4-{(2E)-3-[4-(Diméthylamino)phényl]-2-propenoyl}phényl)-5-oxo-2,5-dihydro-1,2,3-oxadiazol-3-ium [French] [ACD/IUPAC Name]
152168-00-8 [RN]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#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: 62 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) =  -5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-012 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):  1e+006
       log Kow used: -5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7806.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.77  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3890
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1785  (months      )
   Biowin4 (Primary Survey Model) :   3.0522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1735
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0985
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 11.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  0.065 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.6545 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 288.3145 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.960 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.711 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3500
      Log Koc:  3.544 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.839E+015  hours   (2.85E+014 days)
    Half-Life from Model Lake : 7.461E+016  hours   (3.109E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.5e-006        0.869        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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