ChemSpider 2D Image | 1,1,2-Trimethyl-2,3-dihydro-1H-indolium | C11H16N

1,1,2-Trimethyl-2,3-dihydro-1H-indolium

  • Molecular FormulaC11H16N
  • Average mass162.251 Da
  • Monoisotopic mass162.127731 Da
  • ChemSpider ID381200

  • Charge - Charge

More details:

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

1,1,2-Trimethyl-2,3-dihydro-1H-indolium [ACD/IUPAC Name]
1,1,2-Trimethyl-2,3-dihydro-1H-indolium [German] [ACD/IUPAC Name]
1,1,2-Triméthyl-2,3-dihydro-1H-indolium [French] [ACD/IUPAC Name]
1H-Indolium, 2,3-dihydro-1,1,2-trimethyl- [ACD/Index Name]
62058-93-9 [RN]

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

NSC287964 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.57
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-007  (Modified Grain method)
    Subcooled liquid VP: 5.88E-006 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):  1e+006
       log Kow used: -2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.124E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.11  (KowWin est)
  Log Kaw used:  -10.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7250
   Biowin2 (Non-Linear Model)     :   0.7827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7658  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.1654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3044
 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):  0.000784 Pa (5.88E-006 mm Hg)
  Log Koa (Koawin est  ): 8.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  6.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.00547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6706 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.2
      Log Koc:  2.463 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+009  hours   (4.583E+007 days)
    Half-Life from Model Lake :   1.2E+010  hours   (5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87e-005       13.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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