ChemSpider 2D Image | 2-(tert-butyl)-5-ethyl-1H-indole-3-carbaldehyde | C15H19NO

2-(tert-butyl)-5-ethyl-1H-indole-3-carbaldehyde

  • Molecular FormulaC15H19NO
  • Average mass229.318 Da
  • Monoisotopic mass229.146667 Da
  • ChemSpider ID2727615

More details:

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

1H-Indole-3-carboxaldehyde, 2-(1,1-dimethylethyl)-5-ethyl- [ACD/Index Name]
2-(tert-butyl)-5-ethyl-1H-indole-3-carbaldehyde
588670-11-5 [RN]
5-Ethyl-2-(2-methyl-2-propanyl)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
5-Ethyl-2-(2-methyl-2-propanyl)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
5-Éthyl-2-(2-méthyl-2-propanyl)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indole-3-carboxaldehyde, 2-(1,1-dimethylethyl)-5-ethyl- (9CI)
1H-INDOLE-3-CARBOXALDEHYDE,2-(1,1-DIMETHYLETHYL)-5-ETHYL-
2-tert-butyl-5-ethyl-1H-indole-3-carbaldehyde
MFCD05180527 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03675273 [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: 393.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 198.8±32.0 °C
    Index of Refraction: 1.603
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1718.93
    ACD/KOC (pH 5.5): 7201.05
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1718.93
    ACD/KOC (pH 7.4): 7201.05
    Polar Surface Area: 33 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 213.0±3.0 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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-006  (Modified Grain method)
    Subcooled liquid VP: 4.83E-005 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):  2.859
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-009  atm-m3/mole
   Group Method:   4.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.960E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -6.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4795
   Biowin6 (MITI Non-Linear Model):   0.3456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1019
 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):  0.00644 Pa (4.83E-005 mm Hg)
  Log Koa (Koawin est  ): 11.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  0.0378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.751 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.5142 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4578
      Log Koc:  3.661 

 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 = 2.934 (BCF = 859.7)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.817E+004  hours   (757.1 days)
    Half-Life from Model Lake : 1.983E+005  hours   (8264 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0423          1.31         1000       
   Water     13.3            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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