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Search term: WUKRBMPMKWKFSY-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 3-Ethyl-2-[3-(3-ethyl-1,3-oxazolidin-2-ylidene)-1-propen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium | C13H21N2O2

3-Ethyl-2-[3-(3-ethyl-1,3-oxazolidin-2-ylidene)-1-propen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium

  • Molecular FormulaC13H21N2O2
  • Average mass237.318 Da
  • Monoisotopic mass237.159760 Da
  • ChemSpider ID3789234
  • Charge - Charge


More details:






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

3-Ethyl-2-[3-(3-ethyl-1,3-oxazolidin-2-yliden)-1-propen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium [German] [ACD/IUPAC Name]
3-Ethyl-2-[3-(3-ethyl-1,3-oxazolidin-2-ylidene)-1-propen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium [ACD/IUPAC Name]
3-Éthyl-2-[3-(3-éthyl-1,3-oxazolidin-2-ylidène)-1-propén-1-yl]-4,5-dihydro-1,3-oxazol-3-ium [French] [ACD/IUPAC Name]
Oxazolium, 3-ethyl-2-[3-(3-ethyl-2-oxazolidinylidene)-1-propen-1-yl]-4,5-dihydro- [ACD/Index Name]

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

ZINC04737568 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#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: 25 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) =  -4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  1e+006
       log Kow used: -4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38735 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.465E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.27  (KowWin est)
  Log Kaw used:  -12.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0819
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7415
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 8.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  4.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.00363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.7911 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.524 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.050000 E-17 cm3/molecule-sec
      Half-Life =     0.283 Days (at 7E11 mol/cm3)
      Half-Life =      6.791 Hrs
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.7
      Log Koc:  2.160 

 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: -4.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+011  hours   (5.308E+009 days)
    Half-Life from Model Lake :  1.39E+012  hours   (5.791E+010 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       1.22e-006       0.808        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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