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ChemSpider 2D Image | (2E)-3-(1-Acetyl-1H-indol-3-yl)acrylaldehyde | C13H11NO2

(2E)-3-(1-Acetyl-1H-indol-3-yl)acrylaldehyde

  • Molecular FormulaC13H11NO2
  • Average mass213.232 Da
  • Monoisotopic mass213.078979 Da
  • ChemSpider ID1303741

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1-Acetyl-1H-indol-3-yl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(1-Acetyl-1H-indol-3-yl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(1-Acétyl-1H-indol-3-yl)acrylaldéhyde [French] [ACD/IUPAC Name]
2-Propenal, 3-(1-acetyl-1H-indol-3-yl)-, (2E)- [ACD/Index Name]
(E)-3-(1-acetylindol-3-yl)prop-2-enal
290365-72-9 [RN]
3-((1E)-3-oxoprop-1-enyl)-1-acetylindole
3-(1-Acetyl-1H-indol-3-yl)acrylaldehyde [ACD/IUPAC Name]
3-(1-acetyl-1H-indol-3-yl)prop-2-enal
MFCD00458499 [MDL number]

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

AE-848/32740040 [DBID]
ZINC01880368 [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: 393.8±17.0 °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: 192.0±20.9 °C
    Index of Refraction: 1.578
    Molar Refractivity: 62.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.55
    ACD/KOC (pH 5.5): 224.87
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.55
    ACD/KOC (pH 7.4): 224.87
    Polar Surface Area: 39 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 189.3±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-006  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  1737
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7270.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9307
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7503  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5430
   Biowin6 (MITI Non-Linear Model):   0.4478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2549
 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):  0.00924 Pa (6.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.9401 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 183.5241 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.3
      Log Koc:  2.337 

 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 = 0.502 (BCF = 3.173)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.185E+006  hours   (2.994E+005 days)
    Half-Life from Model Lake : 7.838E+007  hours   (3.266E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00246         1.41         1000       
   Water     28.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 652 hr

    Click to predict properties on the Chemicalize site


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