ChemSpider 2D Image | 1-Methyl-2-(4-methylphenyl)-1H-indole | C16H15N

1-Methyl-2-(4-methylphenyl)-1H-indole

  • Molecular FormulaC16H15N
  • Average mass221.297 Da
  • Monoisotopic mass221.120453 Da
  • ChemSpider ID5672851

More details:

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

1H-Indole, 1-methyl-2-(4-methylphenyl)- [ACD/Index Name]
1-Methyl-2-(4-methylphenyl)-1H-indol [German] [ACD/IUPAC Name]
1-Methyl-2-(4-methylphenyl)-1H-indole [ACD/IUPAC Name]
1-Méthyl-2-(4-méthylphényl)-1H-indole [French] [ACD/IUPAC Name]
1-methyl-2-(4-methylphenyl)indole
1-METHYL-2-P-TOLYL-1H-INDOLE
51358-08-8 [RN]
AC1OL1CN
AGN-PC-0LYR0F
AS-662/43412961
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04748287 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 390.6±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 190.1±19.3 °C
    Index of Refraction: 1.591
    Molar Refractivity: 72.2±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3661.03
    ACD/KOC (pH 5.5): 12371.46
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3661.03
    ACD/KOC (pH 7.4): 12371.46
    Polar Surface Area: 5 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 36.9±7.0 dyne/cm
    Molar Volume: 213.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-006  (Modified Grain method)
    Subcooled liquid VP: 4.52E-005 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):  2.157
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.412E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -4.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6969
   Biowin2 (Non-Linear Model)     :   0.6090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1696
   Biowin6 (MITI Non-Linear Model):   0.0791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4741
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 9.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  0.000305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.0238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4244 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+005
      Log Koc:  5.012 

 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 = 3.083 (BCF = 1211)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      545.9  hours   (22.74 days)
    Half-Life from Model Lake :       6080  hours   (253.3 days)

 Removal In Wastewater Treatment:
    Total removal:              74.66  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.044           1.26         1000       
   Water     12.4            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  23.4            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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