ChemSpider 2D Image | 1-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]INDOLE-3-CARBALDEHYDE | C15H16N2O2

1-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]INDOLE-3-CARBALDEHYDE

  • Molecular FormulaC15H16N2O2
  • Average mass256.300 Da
  • Monoisotopic mass256.121185 Da
  • ChemSpider ID677959

More details:

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

1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-1H-indole-3-carbaldehyde
1-[2-Oxo-2-(1-pyrrolidinyl)ethyl]-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-[2-Oxo-2-(1-pyrrolidinyl)ethyl]-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1-[2-Oxo-2-(1-pyrrolidinyl)éthyl]-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carbaldehyde
1-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]INDOLE-3-CARBALDEHYDE
1H-Indole-3-carboxaldehyde, 1-[2-oxo-2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
347320-40-5 [RN]
1-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-indole-3-carbaldehyde
1-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-1H-indole-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06659667 [DBID]
MFCD02374077 [DBID]
ZINC00264100 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.9±23.2 °C
Index of Refraction: 1.639
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.33
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.33
Polar Surface Area: 42 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 204.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  162.6
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2516.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -11.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1203
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8800  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6571
   Biowin6 (MITI Non-Linear Model):   0.6753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5404
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 14.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  69.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5287 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2016
      Log Koc:  3.305 

 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 = 1.219 (BCF = 16.54)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.498E+010  hours   (1.457E+009 days)
    Half-Life from Model Lake : 3.815E+011  hours   (1.59E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       3.11e-007       2.17         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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