ChemSpider 2D Image | 2-(2-Methoxy-5-methylphenyl)-1H-indole-3-carbaldehyde | C17H15NO2

2-(2-Methoxy-5-methylphenyl)-1H-indole-3-carbaldehyde

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID3786526

More details:

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

1H-Indole-3-carboxaldehyde, 2-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
2-(2-Methoxy-5-methylphenyl)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-(2-Methoxy-5-methylphenyl)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-(2-Méthoxy-5-méthylphényl)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-(2-Methoxy-5-methylphenyl)-1H-indole-3-carboxaldehyde
590391-05-2 [RN]
1H-Indole-3-carboxaldehyde, 2-(2-methoxy-5-methylphenyl)- (9CI)
MFCD05181032 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 701.28
ACD/KOC (pH 5.5): 3790.46
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 701.28
ACD/KOC (pH 7.4): 3790.46
Polar Surface Area: 42 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 219.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  5.396
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   7.22E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.503
      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)    :   0.6289
   Biowin6 (MITI Non-Linear Model):   0.5250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0173
 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):  9.35E-005 Pa (7.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  7.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7923 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9112
      Log Koc:  3.960 

 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 = 2.506 (BCF = 320.9)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.321E+006  hours   (5.504E+004 days)
    Half-Life from Model Lake : 1.441E+007  hours   (6.004E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0113          2.4          1000       
   Water     11.4            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  3.9             8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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