ChemSpider 2D Image | 2-Methyl-1-(3-methylbenzyl)-1H-indole-3-carbaldehyde | C18H17NO

2-Methyl-1-(3-methylbenzyl)-1H-indole-3-carbaldehyde

  • Molecular FormulaC18H17NO
  • Average mass263.334 Da
  • Monoisotopic mass263.131012 Da
  • ChemSpider ID2223005

More details:

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

1H-Indole-3-carboxaldehyde, 2-methyl-1-[(3-methylphenyl)methyl]- [ACD/Index Name]
2-Methyl-1-(3-methylbenzyl)-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-1-(3-methylbenzyl)-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-Méthyl-1-(3-méthylbenzyl)-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-methyl-1-[(3-methylphenyl)methyl]-1H-indole-3-carbaldehyde
2-Methyl-1-[(3-methylphenyl)methyl]-1H-indole-3-carboxaldehyde
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carbaldehyde
592550-45-3 [RN]
1H-Indole-3-carboxaldehyde, 2-methyl-1-[(3-methylphenyl)methyl]- (9CI)
2-methyl-1-(m-tolylmethyl)indole-3-carbaldehyde
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 463.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.0±25.4 °C
Index of Refraction: 1.592
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3292.35
ACD/KOC (pH 5.5): 11466.35
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3292.35
ACD/KOC (pH 7.4): 11466.35
Polar Surface Area: 22 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 243.2±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-007  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  0.8423
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -6.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0161
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4331
   Biowin6 (MITI Non-Linear Model):   0.2927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5557
 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):  0.000705 Pa (5.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00425 
       Octanol/air (Koa) model:  0.171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3253 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.824E+004
      Log Koc:  4.583 

 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 = 3.244 (BCF = 1753)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.052E+005  hours   (8550 days)
    Half-Life from Model Lake : 2.239E+006  hours   (9.328E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0201          1.79         1000       
   Water     8.66            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  25.6            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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