Found 65 results

Search term: MF = 'C_{19}H_{18}N_{3}O_{3}'
ChemSpider 2D Image | 3-(2-Methoxy-2-oxoethyl)-4-(2-oxo-2-phenylethyl)-1-phenyl-1H-1,2,4-triazol-4-ium | C19H18N3O3

3-(2-Methoxy-2-oxoethyl)-4-(2-oxo-2-phenylethyl)-1-phenyl-1H-1,2,4-triazol-4-ium

  • Molecular FormulaC19H18N3O3
  • Average mass336.364 Da
  • Monoisotopic mass336.134277 Da
  • ChemSpider ID10604711

  • Charge - Charge

More details:

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

1H-1,2,4-Triazolium, 3-(2-methoxy-2-oxoethyl)-4-(2-oxo-2-phenylethyl)-1-phenyl- [ACD/Index Name]
3-(2-Methoxy-2-oxoethyl)-4-(2-oxo-2-phenylethyl)-1-phenyl-1H-1,2,4-triazol-4-ium [ACD/IUPAC Name]
3-(2-Methoxy-2-oxoethyl)-4-(2-oxo-2-phenylethyl)-1-phenyl-1H-1,2,4-triazol-4-ium [German] [ACD/IUPAC Name]
3-(2-Méthoxy-2-oxoéthyl)-4-(2-oxo-2-phényléthyl)-1-phényl-1H-1,2,4-triazol-4-ium [French] [ACD/IUPAC Name]

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: 0
#Freely Rotating Bonds: 7
#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: 65 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  57.98
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -11.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0797
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2604
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1727
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 14.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  43.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5383 E-12 cm3/molecule-sec
      Half-Life =     1.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.446E+004
      Log Koc:  4.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.369 (BCF = 2.337)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.584E+010  hours   (1.077E+009 days)
    Half-Life from Model Lake : 2.818E+011  hours   (1.174E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.81e-006       39.3         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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