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ChemSpider 2D Image | 2,3,3,5-Tetramethyl-3H-indole | C12H15N

2,3,3,5-Tetramethyl-3H-indole

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID105174

More details:






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

2,3,3,5-Tetramethyl-3H-indol [German] [ACD/IUPAC Name]
2,3,3,5-Tetramethyl-3H-indole [ACD/IUPAC Name]
2,3,3,5-Tétraméthyl-3H-indole [French] [ACD/IUPAC Name]
3H-Indole, 2,3,3,5-tetramethyl- [ACD/Index Name]
"2,3,3,5-TETRAMETHYLINDOLE"
[25981-82-2]
2,3,3,5-Tetramethyl indolenine
2,3,3,5-Tetramethyl-3H-Indole (en)
2,3,3,5-tetramethyl-3-hydroindole
2,3,3,5-tetramethylindole
More...

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

ZINC01044419 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 249.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 96.3±28.2 °C
Index of Refraction: 1.547
Molar Refractivity: 55.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 20.72
ACD/KOC (pH 5.5): 153.88
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 200.83
ACD/KOC (pH 7.4): 1491.84
Polar Surface Area: 12 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 30.7±7.0 dyne/cm
Molar Volume: 175.3±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.011  (Modified Grain method)
    Subcooled liquid VP: 0.0223 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):  8.434
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5358
   Biowin2 (Non-Linear Model)     :   0.3549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3317
   Biowin6 (MITI Non-Linear Model):   0.2057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3949
 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):  2.97 Pa (0.0223 mm Hg)
  Log Koa (Koawin est  ): 5.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  1.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-005 
       Mackay model           :  8.07E-005 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9400 E-12 cm3/molecule-sec
      Half-Life =     0.827 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6633
      Log Koc:  3.822 

 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 = 2.769 (BCF = 587.4)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.847  hours
    Half-Life from Model Lake :      130.5  hours   (5.438 days)

 Removal In Wastewater Treatment:
    Total removal:              68.26  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    49.90  percent
    Total to Air:               17.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            19.8         1000       
   Water     8.6             900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.6             8.1e+003     0          
     Persistence Time: 984 hr




                    

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