ChemSpider 2D Image | 1-[2-(1H-Indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde | C17H18N2O

1-[2-(1H-Indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID2414909

More details:






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

1-[2-(1H-Indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)éthyl]-2,5-diméthyl-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
119636-71-4 [RN]
1H-Pyrrole-3-carboxaldehyde, 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl- [ACD/Index Name]
[119636-71-4]
1-(2-(1H-indol-3-yl)ethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
1-(2-indol-3-ylethyl)-2,5-dimethylpyrrole-3-carbaldehyde
1-[2-(1H-Indol-3-yl)-ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde

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

BAS 12764225 [DBID]
MFCD00880986 [DBID]
ZINC00009394 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 499.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.8±28.7 °C
Index of Refraction: 1.614
Molar Refractivity: 80.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.49
ACD/KOC (pH 5.5): 2839.82
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 468.49
ACD/KOC (pH 7.4): 2839.82
Polar Surface Area: 38 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 231.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-006 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):  2.758
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.388E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0694
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4571
   Biowin6 (MITI Non-Linear Model):   0.3144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4533
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 13.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.0029 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.349 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.824E+004
      Log Koc:  4.583 

 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 = 2.764 (BCF = 580.7)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.188E+007  hours   (3.828E+006 days)
    Half-Life from Model Lake : 1.002E+009  hours   (4.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000124        0.645        1000       
   Water     10              900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.52            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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