ChemSpider 2D Image | 2,3,3-Trimethyl-3H-indole | C11H13N

2,3,3-Trimethyl-3H-indole

  • Molecular FormulaC11H13N
  • Average mass159.228 Da
  • Monoisotopic mass159.104797 Da
  • ChemSpider ID14685

More details:

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

1640-39-7 [RN]
2,3,3-Trimethyl-3H-indol [German] [ACD/IUPAC Name]
2,3,3-Trimethyl-3H-indole [ACD/IUPAC Name]
2,3,3-Triméthyl-3H-indole [French] [ACD/IUPAC Name]
2,3,3-Trimethylindolenine
216-685-6 [EINECS]
3H-Indole, 2,3,3-trimethyl- [ACD/Index Name]
MFCD00005724 [MDL number]
"2,3,3-TRIMETHYL-3H-INDOLE"
"2,3,3-TRIMETHYLINDOLE"
More...

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

AI3-51456 [DBID]
CCRIS 4693 [DBID]
CCRIS 6607 [DBID]
NSC 65633 [DBID]
NSC65633 [DBID]
T76805_ALDRICH [DBID]
ZINC03860805 [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: 227.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.553
Molar Refractivity: 51.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 8.39
ACD/KOC (pH 5.5): 90.58
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 56.57
ACD/KOC (pH 7.4): 610.99
Polar Surface Area: 12 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 32.4±7.0 dyne/cm
Molar Volume: 160.0±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0368  (Modified Grain method)
    Subcooled liquid VP: 0.0554 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):  28.76
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -1.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4878
   Biowin2 (Non-Linear Model)     :   0.2738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3401
   Biowin6 (MITI Non-Linear Model):   0.2435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  7.39 Pa (0.0554 mm Hg)
  Log Koa (Koawin est  ): 5.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-007 
       Octanol/air (Koa) model:  3.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-005 
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  3.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2142 E-12 cm3/molecule-sec
      Half-Life =     2.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.36E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4095
      Log Koc:  3.612 

 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 = 2.348 (BCF = 222.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00139 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.819  hours
    Half-Life from Model Lake :      125.7  hours   (5.236 days)

 Removal In Wastewater Treatment:
    Total removal:              51.27  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    24.06  percent
    Total to Air:               26.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68            49.2         1000       
   Water     9.95            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 868 hr

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