ChemSpider 2D Image | 2-METHYL-1-[2-(MORPHOLIN-4-YL)-2-OXOETHYL]INDOLE-3-CARBALDEHYDE | C16H18N2O3

2-METHYL-1-[2-(MORPHOLIN-4-YL)-2-OXOETHYL]INDOLE-3-CARBALDEHYDE

  • Molecular FormulaC16H18N2O3
  • Average mass286.326 Da
  • Monoisotopic mass286.131744 Da
  • ChemSpider ID700877

More details:

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

1H-Indole-3-carboxaldehyde, 2-methyl-1-[2-(4-morpholinyl)-2-oxoethyl]- [ACD/Index Name]
2-Methyl-1-[2-(4-morpholinyl)-2-oxoethyl]-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-1-[2-(4-morpholinyl)-2-oxoethyl]-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-Méthyl-1-[2-(4-morpholinyl)-2-oxoéthyl]-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
2-METHYL-1-[2-(MORPHOLIN-4-YL)-2-OXOETHYL]INDOLE-3-CARBALDEHYDE
433707-36-9 [RN]
2-methoxypyridin-3-amine
2-Methyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-3-carbaldehyde
2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04201667 [DBID]
MFCD03216651 [DBID]
ZINC00308358 [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: 535.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.5±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 79.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.79
ACD/KOC (pH 5.5): 262.14
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.79
ACD/KOC (pH 7.4): 262.14
Polar Surface Area: 52 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 226.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 5.43E-007 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):  442.9
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.612E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -13.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8133
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6024
   Biowin6 (MITI Non-Linear Model):   0.4863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0740
 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):  7.24E-005 Pa (5.43E-007 mm Hg)
  Log Koa (Koawin est  ): 15.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  1.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.1287 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.5
      Log Koc:  2.533 

 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 = 0.672 (BCF = 4.703)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.796E+012  hours   (1.582E+011 days)
    Half-Life from Model Lake : 4.141E+013  hours   (1.725E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       8.25e-009       1.38         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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