ChemSpider 2D Image | 7-Ethyl-1H-indole-3-carbaldehyde | C11H11NO

7-Ethyl-1H-indole-3-carbaldehyde

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID717903

More details:

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

154989-45-4 [RN]
1H-Indole-3-carboxaldehyde, 7-ethyl- [ACD/Index Name]
7-Ethyl-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
7-Ethyl-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
7-Éthyl-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
[154989-45-4] [RN]
5-Ethylindole-3-Carboxaldehyde
7-Ethyl-1H-indol-3-carbaldehyde
7-ethyl-1H-indole-3-carboxaldehyde
7-Ethylindole 3-carboxaldehyde
More...

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

MFCD03043379 [DBID]
BAS 03809425 [DBID]
CCRIS 4693 [DBID]
ZINC00338895 [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: 356.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 176.9±29.8 °C
    Index of Refraction: 1.672
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.56
    ACD/KOC (pH 5.5): 633.15
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.56
    ACD/KOC (pH 7.4): 633.15
    Polar Surface Area: 33 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 146.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000332 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):  236.3
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-009  atm-m3/mole
   Group Method:   1.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.835E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -6.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0044
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5858
   Biowin6 (MITI Non-Linear Model):   0.6557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3756
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0443 Pa (0.000332 mm Hg)
  Log Koa (Koawin est  ): 9.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-005 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00244 
       Mackay model           :  0.00539 
       Octanol/air (Koa) model:  0.0876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4885 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  641.5
      Log Koc:  2.807 

 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 = 1.464 (BCF = 29.11)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.454E+004  hours   (1856 days)
    Half-Life from Model Lake :  4.86E+005  hours   (2.025E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.123           2.01         1000       
   Water     22.5            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 544 hr

    Click to predict properties on the Chemicalize site


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