ChemSpider 2D Image | 9-Ethyl-6-isobutoxy-2,3,4,9-tetrahydro-carbazol-1-one | C18H23NO2

9-Ethyl-6-isobutoxy-2,3,4,9-tetrahydro-carbazol-1-one

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID614253

More details:






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

1H-Carbazol-1-one, 9-ethyl-2,3,4,9-tetrahydro-6-(2-methylpropoxy)- [ACD/Index Name]
9-Ethyl-6-isobutoxy-2,3,4,9-tetrahydro-1H-carbazol-1-on [German] [ACD/IUPAC Name]
9-Ethyl-6-isobutoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one [ACD/IUPAC Name]
9-Éthyl-6-isobutoxy-2,3,4,9-tétrahydro-1H-carbazol-1-one [French] [ACD/IUPAC Name]
9-Ethyl-6-isobutoxy-2,3,4,9-tetrahydro-carbazol-1-one
425411-06-9 [RN]
9-ethyl-6-(2-methylpropoxy)-3,4-dihydro-2H-carbazol-1-one
AC1LE0X5
AGN-PC-0JV6SQ
FZLYKFUMUJEPAX-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14244053 [DBID]
BAS 03150714 [DBID]
BIM-0021929.P001 [DBID]
CBMicro_021941 [DBID]
EU-0013983 [DBID]
MLS000525917 [DBID]
SMR000116391 [DBID]
ZINC00088579 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 452.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.3±27.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 83.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1650.04
    ACD/KOC (pH 5.5): 6993.27
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1650.04
    ACD/KOC (pH 7.4): 6993.27
    Polar Surface Area: 31 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 248.8±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) =  5.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  408.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  153.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
        Subcooled liquid VP: 5.22E-006 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):  0.5619
           log Kow used: 5.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4563 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.08E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.704E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.18  (KowWin est)
      Log Kaw used:  -6.778  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.958
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8051
       Biowin2 (Non-Linear Model)     :   0.7906
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4130  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4224  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2339
       Biowin6 (MITI Non-Linear Model):   0.1160
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3785
     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):  0.000696 Pa (5.22E-006 mm Hg)
      Log Koa (Koawin est  ): 11.958
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00431 
           Octanol/air (Koa) model:  0.223 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.135 
           Mackay model           :  0.256 
           Octanol/air (Koa) model:  0.947 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 221.7245 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.579 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.289E+004
          Log Koc:  4.110 
    
     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 = 2.449 (BCF = 281.2)
           log Kow used: 5.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.424E+005  hours   (1.01E+004 days)
        Half-Life from Model Lake : 2.645E+006  hours   (1.102E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              82.65  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    81.94  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       0.0154          1.16         1000       
       Water     8.48            900          1000       
       Soil      63              1.8e+003     1000       
       Sediment  28.5            8.1e+003     0          
         Persistence Time: 1.94e+003 hr
    
    
    
    
                        

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