ChemSpider 2D Image | 2-tert-Butyl-1H-indole-3-carbaldehyde | C13H15NO

2-tert-Butyl-1H-indole-3-carbaldehyde

  • Molecular FormulaC13H15NO
  • Average mass201.264 Da
  • Monoisotopic mass201.115356 Da
  • ChemSpider ID2041696

More details:

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

1H-Indole-3-carboxaldehyde, 2-(1,1-dimethylethyl)- [ACD/Index Name]
2-(2-Methyl-2-propanyl)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
29957-81-1 [RN]
2-tert-Butyl-1H-indole-3-carbaldehyde
2-(tert-butyl)-1H-indole-3-carbaldehyde
2-(tert-Butyl)-1H-indole-3-carboxaldehyde
2-(tert-Butyl)-3-formyl-1H-indole
2-(tert-butyl)indole-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD01241608 [DBID]
ZINC00153967 [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: 367.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 183.6±32.0 °C
    Index of Refraction: 1.624
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 404.40
    ACD/KOC (pH 5.5): 2555.99
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 404.40
    ACD/KOC (pH 7.4): 2555.99
    Polar Surface Area: 33 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 180.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000172 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):  30.94
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-009  atm-m3/mole
   Group Method:   2.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -6.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7524
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6265
   Biowin6 (MITI Non-Linear Model):   0.5979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0040
 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):  0.0229 Pa (0.000172 mm Hg)
  Log Koa (Koawin est  ): 10.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  0.00505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0047 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7022 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1463
      Log Koc:  3.165 

 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 = 2.135 (BCF = 136.4)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.825E+004  hours   (1177 days)
    Half-Life from Model Lake : 3.083E+005  hours   (1.285E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0649          2.14         1000       
   Water     15.8            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.75            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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