ChemSpider 2D Image | 1-methyl-2-(p-tolyloxy)-1H-indole-3-carbaldehyde | C17H15NO2

1-methyl-2-(p-tolyloxy)-1H-indole-3-carbaldehyde

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID2044480

More details:

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

1H-Indole-3-carboxaldehyde, 1-methyl-2-(4-methylphenoxy)- [ACD/Index Name]
1-Methyl-2-(4-methylphenoxy)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-Methyl-2-(4-methylphenoxy)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1-Méthyl-2-(4-méthylphénoxy)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1-methyl-2-(p-tolyloxy)-1H-indole-3-carbaldehyde
338416-21-0 [RN]
1-methyl-2-(4-methylphenoxy)indole-3-carbaldehyde
methylmethylphenoxyindolecarbaldehyde
MFCD01315813 [MDL number]

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

MLS000326456 [DBID]
SMR000179032 [DBID]
ZINC00168707 [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: 426.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.5±25.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 79.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1429.76
    ACD/KOC (pH 5.5): 6311.53
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1429.76
    ACD/KOC (pH 7.4): 6311.53
    Polar Surface Area: 31 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 233.6±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-007  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  6.326
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0924
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6371
   Biowin6 (MITI Non-Linear Model):   0.5549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0781
 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):  0.000688 Pa (5.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.1635 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8698
      Log Koc:  3.939 

 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 = 2.444 (BCF = 278.1)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.365E+005  hours   (3.486E+004 days)
    Half-Life from Model Lake : 9.126E+006  hours   (3.803E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00874         2.08         1000       
   Water     11.4            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  3.25            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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