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ChemSpider 2D Image | 1-(4-Methylphenyl)-3-phenyl-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium | C21H23N2

1-(4-Methylphenyl)-3-phenyl-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium

  • Molecular FormulaC21H23N2
  • Average mass303.420 Da
  • Monoisotopic mass303.185577 Da
  • ChemSpider ID3679486
  • Charge - Charge


More details:






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

1-(4-Methylphenyl)-3-phenyl-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-phenyl-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium [German] [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-phényl-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azépin-4-ium [French] [ACD/IUPAC Name]
Imidazo[1,2-a]azepin-4-ium, 1,5,6,7,8,9-hexahydro-1-(4-methylphenyl)-3-phenyl- [ACD/Index Name]

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: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#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: 9 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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-010  (Modified Grain method)
    Subcooled liquid VP: 5.27E-008 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):  0.02803
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -5.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8410
   Biowin2 (Non-Linear Model)     :   0.8413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0407
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8736
 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):  7.03E-006 Pa (5.27E-008 mm Hg)
  Log Koa (Koawin est  ): 12.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4068 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.796E+005
      Log Koc:  5.681 

 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 = 4.374 (BCF = 2.365e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.624E+004  hours   (1510 days)
    Half-Life from Model Lake : 3.954E+005  hours   (1.648E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0389          2.84         1000       
   Water     2.47            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 2.99e+003 hr




                    

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