ChemSpider 2D Image | 1-[1-(4-Methylphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulen-2-yl]-1-butanone | C27H28N2O

1-[1-(4-Methylphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulen-2-yl]-1-butanone

  • Molecular FormulaC27H28N2O
  • Average mass396.524 Da
  • Monoisotopic mass396.220154 Da
  • ChemSpider ID1503128

More details:

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

1-[1-(4-Methylphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulen-2-yl]-1-butanon [German] [ACD/IUPAC Name]
1-[1-(4-Methylphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulen-2-yl]-1-butanone [ACD/IUPAC Name]
1-[1-(4-Méthylphényl)-4-phényl-5,6,7,8-tétrahydro-2a,4a-diazacyclopenta[cd]azulén-2-yl]-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[5,6,7,8-tetrahydro-1-(4-methylphenyl)-4-phenyl-2a,4a-diazacyclopent[cd]azulen-2-yl]- [ACD/Index Name]
1-[1-(4-methylphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulen-2-yl]butan-1-one
500197-93-3 [RN]

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

ZINC02361304 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 122.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.44
    ACD/LogD (pH 5.5): 5.96
    ACD/BCF (pH 5.5): 19833.75
    ACD/KOC (pH 5.5): 41463.75
    ACD/LogD (pH 7.4): 5.96
    ACD/BCF (pH 7.4): 19833.75
    ACD/KOC (pH 7.4): 41463.75
    Polar Surface Area: 26 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 341.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-010 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):  0.0002591
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -9.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7484
   Biowin2 (Non-Linear Model)     :   0.3321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2476  (months      )
   Biowin4 (Primary Survey Model) :   3.1898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0480
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1713
 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):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2690 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.389E+006
      Log Koc:  6.143 

 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 = 3.960 (BCF = 9129)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+008  hours   (8.003E+006 days)
    Half-Life from Model Lake : 2.095E+009  hours   (8.731E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0189          3.36         1000       
   Water     1.45            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  62.5            1.3e+004     0          
     Persistence Time: 5.13e+003 hr

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