ChemSpider 2D Image | (9aR)-1-Benzyl-9,9,9a-trimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-one | C20H22N2O

(9aR)-1-Benzyl-9,9,9a-trimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-one

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID802475

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(9aR)-1-Benzyl-9,9,9a-trimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-on [German] [ACD/IUPAC Name]
(9aR)-1-Benzyl-9,9,9a-trimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-one [ACD/IUPAC Name]
(9aR)-1-Benzyl-9,9,9a-triméthyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2(3H)-one [French] [ACD/IUPAC Name]
1H-Imidazo[1,2-a]indol-2(3H)-one, 9,9a-dihydro-9,9,9a-trimethyl-1-(phenylmethyl)-, (9aR)- [ACD/Index Name]
(3aR)-3-benzyl-3a,4,4-trimethyl-1H-imidazo[1,2-a]indol-2-one
1212477-58-1 [RN]
1-Benzyl-9,9,9a-trimethyl-9,9a-dihydro-1H-imidazo[1,2-a]indol-2-one

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

ZINC04817347 [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: 477.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 209.2±21.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 92.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 329.77
    ACD/KOC (pH 5.5): 2208.64
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 329.82
    ACD/KOC (pH 7.4): 2208.97
    Polar Surface Area: 24 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 53.9±5.0 dyne/cm
    Molar Volume: 253.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-008  (Modified Grain method)
    Subcooled liquid VP: 8.56E-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):  0.9926
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3668
   Biowin2 (Non-Linear Model)     :   0.0744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8108  (months      )
   Biowin4 (Primary Survey Model) :   3.0211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0168
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4819
 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):  0.000114 Pa (8.56E-007 mm Hg)
  Log Koa (Koawin est  ): 11.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  0.0279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.487 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.691 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1623 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.321E+004
      Log Koc:  4.366 

 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 = 2.956 (BCF = 903.7)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.47E+004  hours   (3529 days)
    Half-Life from Model Lake : 9.242E+005  hours   (3.851E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0231          1.26         1000       
   Water     9.76            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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