ChemSpider 2D Image | 1-Ethyl-2-methylindole | C11H13N

1-Ethyl-2-methylindole

  • Molecular FormulaC11H13N
  • Average mass159.228 Da
  • Monoisotopic mass159.104797 Da
  • ChemSpider ID149010

More details:

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

1-Ethyl-2-methyl-1H-indol [German] [ACD/IUPAC Name]
1-Ethyl-2-methyl-1H-indole [ACD/IUPAC Name]
1-Éthyl-2-méthyl-1H-indole [French] [ACD/IUPAC Name]
1-Ethyl-2-methylindole
1H-Indole, 1-ethyl-2-methyl- [ACD/Index Name]
255-121-3 [EINECS]
40876-94-6 [RN]
MFCD01632168 [MDL number]
[40876-94-6] [RN]
DS-18283
More...

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

136603_ALDRICH [DBID]
CCRIS 4693 [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: 274.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 119.8±18.7 °C
Index of Refraction: 1.553
Molar Refractivity: 51.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.95
ACD/KOC (pH 5.5): 1189.79
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.95
ACD/KOC (pH 7.4): 1189.79
Polar Surface Area: 5 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 33.4±7.0 dyne/cm
Molar Volume: 161.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00477  (Modified Grain method)
    Subcooled liquid VP: 0.00948 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):  53.68
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -2.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.7900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7724  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.3286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0664
 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):  1.26 Pa (0.00948 mm Hg)
  Log Koa (Koawin est  ): 6.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  9.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.57E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  7.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2373 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5262
      Log Koc:  3.721 

 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 = 2.103 (BCF = 126.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.96  hours   (1.165 days)
    Half-Life from Model Lake :      410.8  hours   (17.12 days)

 Removal In Wastewater Treatment:
    Total removal:              17.78  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.31  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           1.28         1000       
   Water     23.1            360          1000       
   Soil      75.4            720          1000       
   Sediment  1.37            3.24e+003    0          
     Persistence Time: 455 hr

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