ChemSpider 2D Image | 1-[2-(2-methoxyphenoxy)ethyl]indole-3-carbaldehyde | C18H17NO3

1-[2-(2-methoxyphenoxy)ethyl]indole-3-carbaldehyde

  • Molecular FormulaC18H17NO3
  • Average mass295.332 Da
  • Monoisotopic mass295.120850 Da
  • ChemSpider ID587865

More details:

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

1-(2-(2-Methoxyphenoxy)ethyl)-1H-indole-3-carbaldehyde
1-[2-(2-Methoxyphenoxy)ethyl]-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-[2-(2-Methoxyphenoxy)ethyl]-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1-[2-(2-Méthoxyphénoxy)éthyl]-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1-[2-(2-methoxyphenoxy)ethyl]indole-3-carbaldehyde
1H-Indole-3-carboxaldehyde, 1-[2-(2-methoxyphenoxy)ethyl]- [ACD/Index Name]
299936-03-1 [RN]
(4-Methoxy-benzyl)-thiazol-2-yl-amine
1-[2-(2-Methoxy-phenoxy)-ethyl]-1 H -indole-3-carbaldehyde
1-[2-(2-Methoxy-phenoxy)-ethyl]-1H-indole-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2453/0104069 [DBID]
BAS 02917441 [DBID]
BIM-0045051.P001 [DBID]
CBMicro_045040 [DBID]
MFCD02049624 [DBID]
ZINC00037786 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 483.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.3±24.6 °C
    Index of Refraction: 1.578
    Molar Refractivity: 85.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.32
    ACD/KOC (pH 5.5): 1703.00
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.32
    ACD/KOC (pH 7.4): 1703.00
    Polar Surface Area: 40 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 257.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  10.67
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -9.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1554
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7725  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8086
   Biowin6 (MITI Non-Linear Model):   0.7938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4282
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 12.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.6981 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7866
      Log Koc:  3.896 

 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 = 2.084 (BCF = 121.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.289E+007  hours   (2.62E+006 days)
    Half-Life from Model Lake :  6.86E+008  hours   (2.858E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000207        2.06         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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