ChemSpider 2D Image | 1-[2-[4-(1,1-Dimethylethyl)phenoxy]ethyl]-1H-indole-3-carboxaldehyde | C21H23NO2

1-[2-[4-(1,1-Dimethylethyl)phenoxy]ethyl]-1H-indole-3-carboxaldehyde

  • Molecular FormulaC21H23NO2
  • Average mass321.413 Da
  • Monoisotopic mass321.172882 Da
  • ChemSpider ID716078

More details:

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

1-[2-[4-(1,1-Dimethylethyl)phenoxy]ethyl]-1H-indole-3-carboxaldehyde
1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1-{2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indole-3-carboxaldehyde, 1-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]- [ACD/Index Name]
299934-80-8 [RN]
1-[2-(4-tert-butylphenoxy)ethyl]-1H-indole-3-carbaldehyde
1-[2-(4-tert-Butyl-phenoxy)-ethyl]-1H-indole-3-carbaldehyde
1-[2-(4-tert-butylphenoxy)ethyl]indole-3-carbaldehyde
6367-58-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15364323 [DBID]
ZINC00335369 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 497.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.7±25.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 97.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4196.46
    ACD/KOC (pH 5.5): 13641.21
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4196.46
    ACD/KOC (pH 7.4): 13641.21
    Polar Surface Area: 31 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 302.4±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  0.0745
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -7.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2409  (months      )
   Biowin4 (Primary Survey Model) :   3.5043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6042
   Biowin6 (MITI Non-Linear Model):   0.4281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2432
 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):  9.59E-005 Pa (7.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  7.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5668 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.725E+004
      Log Koc:  4.888 

 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 = 3.890 (BCF = 7766)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+006  hours   (6.257E+004 days)
    Half-Life from Model Lake : 1.638E+007  hours   (6.826E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00381         1.95         1000       
   Water     2.6             1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

    Click to predict properties on the Chemicalize site


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