ChemSpider 2D Image | 9a-{(E)-2-[4-(Heptyloxy)phenyl]vinyl}-9,9-dimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-one | C27H34N2O2

9a-{(E)-2-[4-(Heptyloxy)phenyl]vinyl}-9,9-dimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-one

  • Molecular FormulaC27H34N2O2
  • Average mass418.571 Da
  • Monoisotopic mass418.262024 Da
  • ChemSpider ID4744733

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Imidazo[1,2-a]indol-2(3H)-one, 9a-[(E)-2-[4-(heptyloxy)phenyl]ethenyl]-9,9a-dihydro-9,9-dimethyl- [ACD/Index Name]
9a-{(E)-2-[4-(Heptyloxy)phenyl]vinyl}-9,9-dimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-on [German] [ACD/IUPAC Name]
9a-{(E)-2-[4-(Heptyloxy)phenyl]vinyl}-9,9-dimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-one [ACD/IUPAC Name]
9a-{(E)-2-[4-(Heptyloxy)phényl]vinyl}-9,9-diméthyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-one [French] [ACD/IUPAC Name]
3a-[(E)-2-(4-heptoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
897820-15-4 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 602.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.4±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 126.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 6.32
    ACD/BCF (pH 5.5): 37269.53
    ACD/KOC (pH 5.5): 65126.24
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 37270.31
    ACD/KOC (pH 7.4): 65127.60
    Polar Surface Area: 42 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 367.0±5.0 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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-012  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  0.0004728
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -7.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4256
   Biowin2 (Non-Linear Model)     :   0.1393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7811  (months      )
   Biowin4 (Primary Survey Model) :   3.2006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2347
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7281
 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):  6E-008 Pa (4.5E-010 mm Hg)
  Log Koa (Koawin est  ): 15.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50 
       Octanol/air (Koa) model:  426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.0217 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 286.6216 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.600 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.869 Min (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 =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  9.607E+005
      Log Koc:  5.983 

 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 = 3.659 (BCF = 4555)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+006  hours   (5.109E+004 days)
    Half-Life from Model Lake : 1.338E+007  hours   (5.573E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00862         0.889        1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement