ChemSpider 2D Image | 2-Methyl-1-prop-2-ynyl-1H-indole-3-carbaldehyde | C13H11NO

2-Methyl-1-prop-2-ynyl-1H-indole-3-carbaldehyde

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID830475

More details:

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

1H-Indole-3-carboxaldehyde, 2-methyl-1-(2-propyn-1-yl)- [ACD/Index Name]
2-Methyl-1-(2-propin-1-yl)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-1-(2-propyn-1-yl)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-Méthyl-1-(2-propyn-1-yl)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-methyl-1-(prop-2-yn-1-yl)-1H-indole-3-carbaldehyde
2-METHYL-1-(PROP-2-YN-1-YL)INDOLE-3-CARBALDEHYDE
2-Methyl-1-prop-2-ynyl-1H-indole-3-carbaldehyde
842973-82-4 [RN]
[842973-82-4] [RN]
2-methyl-1-(2-propynyl)-1H-indole-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07377417 [DBID]
MFCD04342457 [DBID]
ZINC00562533 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 363.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.6±25.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 61.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.08
    ACD/KOC (pH 5.5): 691.32
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.08
    ACD/KOC (pH 7.4): 691.32
    Polar Surface Area: 22 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 37.0±7.0 dyne/cm
    Molar Volume: 191.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000235 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):  106.5
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.944E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9929
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6605
   Biowin6 (MITI Non-Linear Model):   0.6884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2311
 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):  0.0313 Pa (0.000235 mm Hg)
  Log Koa (Koawin est  ): 9.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.000638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00345 
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.0486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5408 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1997
      Log Koc:  3.300 

 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 = 1.669 (BCF = 46.71)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.277E+004  hours   (3032 days)
    Half-Life from Model Lake :  7.94E+005  hours   (3.308E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0426          1.87         1000       
   Water     15.9            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.434           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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