ChemSpider 2D Image | 3-[2-(Dimethylamino)ethyl]-4-hydroxy-1H-indole-5-carbaldehyde | C13H16N2O2

3-[2-(Dimethylamino)ethyl]-4-hydroxy-1H-indole-5-carbaldehyde

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID9185011

More details:






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

1H-Indole-5-carboxaldehyde, 3-[2-(dimethylamino)ethyl]-4-hydroxy- [ACD/Index Name]
3-[2-(Dimethylamino)ethyl]-4-hydroxy-1H-indol-5-carbaldehyd [German] [ACD/IUPAC Name]
3-[2-(Dimethylamino)ethyl]-4-hydroxy-1H-indole-5-carbaldehyde [ACD/IUPAC Name]
3-[2-(Diméthylamino)éthyl]-4-hydroxy-1H-indole-5-carbaldéhyde [French] [ACD/IUPAC Name]
404887-81-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 202.4±28.7 °C
Index of Refraction: 1.677
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.07
Polar Surface Area: 56 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 185.1±3.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  2.441e+004
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-013  atm-m3/mole
   Group Method:   7.73E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.863E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8868
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4311
   Biowin6 (MITI Non-Linear Model):   0.2528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5767
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 13.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  2.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.3804 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.896 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2365
      Log Koc:  3.374 

 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 = 0.807 (BCF = 6.413)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.249E+009  hours   (1.77E+008 days)
    Half-Life from Model Lake : 4.635E+010  hours   (1.931E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       3.44e-006       0.863        1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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