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ChemSpider 2D Image | 3-Ethyl-2-[2-(methyl-phenyl-amino)-vinyl]-4,5-diphenyl-oxazol-3-ium | C26H25N2O

3-Ethyl-2-[2-(methyl-phenyl-amino)-vinyl]-4,5-diphenyl-oxazol-3-ium

  • Molecular FormulaC26H25N2O
  • Average mass381.489 Da
  • Monoisotopic mass381.196136 Da
  • ChemSpider ID1634487
  • Charge - Charge


More details:






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

3-Ethyl-2-[2-(methyl-phenyl-amino)-vinyl]-4,5-diphenyl-oxazol-3-ium
3-Ethyl-2-{(E)-2-[methyl(phenyl)amino]vinyl}-4,5-diphenyl-1,3-oxazol-3-ium [ACD/IUPAC Name]
3-Ethyl-2-{(E)-2-[methyl(phenyl)amino]vinyl}-4,5-diphenyl-1,3-oxazol-3-ium [German] [ACD/IUPAC Name]
3-Éthyl-2-{(E)-2-[méthyl(phényl)amino]vinyl}-4,5-diphényl-1,3-oxazol-3-ium [French] [ACD/IUPAC Name]
Oxazolium, 3-ethyl-2-[(E)-2-(methylphenylamino)ethenyl]-4,5-diphenyl- [ACD/Index Name]
GNF-PF-2241
GNF-PF-2325

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

BAS 00009386 [DBID]
ZINC02831189 [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: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#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: 20 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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-011  (Modified Grain method)
    Subcooled liquid VP: 6.67E-009 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):  0.004691
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.286E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7449
   Biowin2 (Non-Linear Model)     :   0.6826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1673  (months      )
   Biowin4 (Primary Survey Model) :   3.0240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3218
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2959
 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):  8.89E-007 Pa (6.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  35.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4973 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.0573 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.990 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.859 Hrs (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 =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+007
      Log Koc:  7.188 

 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 = 4.646 (BCF = 4.423e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.833E+005  hours   (3.264E+004 days)
    Half-Life from Model Lake : 8.545E+006  hours   (3.56E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0281          3.45         1000       
   Water     1.55            1.44e+003    1000       
   Soil      33.1            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 4.77e+003 hr




                    

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