ChemSpider 2D Image | 1-Benzyl-2-methyl-1H-indole | C16H15N

1-Benzyl-2-methyl-1H-indole

  • Molecular FormulaC16H15N
  • Average mass221.297 Da
  • Monoisotopic mass221.120453 Da
  • ChemSpider ID2555228

More details:

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

1-Benzyl-2-methyl-1H-indol [German] [ACD/IUPAC Name]
1-Benzyl-2-methyl-1H-indole [ACD/IUPAC Name]
1-Benzyl-2-méthyl-1H-indole [French] [ACD/IUPAC Name]
1H-Indole, 2-methyl-1-(phenylmethyl)- [ACD/Index Name]
17901-58-5 [RN]
1-benzyl-2-methylindole
AC1MNO9Y
AKOS005208581
DPNOTFHCABPNQH-UHFFFAOYSA-N
F2147-0506
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 392.0±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 190.9±22.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 72.4±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2321.40
    ACD/KOC (pH 5.5): 8928.93
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2321.40
    ACD/KOC (pH 7.4): 8928.93
    Polar Surface Area: 5 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 38.5±7.0 dyne/cm
    Molar Volume: 214.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  2.409
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8249
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1217
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2791
 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):  0.0131 Pa (9.8E-005 mm Hg)
  Log Koa (Koawin est  ): 9.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.000259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00822 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.0203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9151 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+005
      Log Koc:  5.060 

 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 = 3.040 (BCF = 1097)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        520  hours   (21.66 days)
    Half-Life from Model Lake :       5797  hours   (241.5 days)

 Removal In Wastewater Treatment:
    Total removal:              72.79  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.12  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       0.0447          1.25         1000       
   Water     12.8            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  21.6            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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