ChemSpider 2D Image | 3-(1H-Indol-3-yl)-1,1,3-trimethyl-1,2,3,4-tetrahydrocyclopenta[b]indole | C22H22N2

3-(1H-Indol-3-yl)-1,1,3-trimethyl-1,2,3,4-tetrahydrocyclopenta[b]indole

  • Molecular FormulaC22H22N2
  • Average mass314.423 Da
  • Monoisotopic mass314.178314 Da
  • ChemSpider ID114439

More details:

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

3-(1H-Indol-3-yl)-1,1,3-trimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol [German] [ACD/IUPAC Name]
3-(1H-Indol-3-yl)-1,1,3-trimethyl-1,2,3,4-tetrahydrocyclopenta[b]indole [ACD/IUPAC Name]
3-(1H-Indol-3-yl)-1,1,3-triméthyl-1,2,3,4-tétrahydrocyclopenta[b]indole [French] [ACD/IUPAC Name]
Cyclopent[b]indole, 1,2,3,4-tetrahydro-3-(1H-indol-3-yl)-1,1,3-trimethyl- [ACD/Index Name]
1,1,3-Trimethyl-3-(3'-indolyl)-1,2,3,4-tetrahydrocyclopent(b)indole
120551-57-7 [RN]
3-(1H-Indol-3-yl)-1,1,3-trimethyl-1,2,3,4-tetrahydro-cyclopent(b)indole
3-{1,1,3-TRIMETHYL-1H,2H,3H,4H-CYCLOPENTA[B]INDOL-3-YL}-1H-INDOLE
3-{1,1,3-TRIMETHYL-2H,4H-CYCLOPENTA[B]INDOL-3-YL}-1H-INDOLE
Cyclopent(b)indole, 1,2,3,4-tetrahydro-3-(1H-indol-3-yl)-1,1,3-trimethyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 230.5±18.6 °C
Index of Refraction: 1.693
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20170.92
ACD/KOC (pH 5.5): 41967.07
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20170.98
ACD/KOC (pH 7.4): 41967.20
Polar Surface Area: 32 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 264.4±3.0 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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-007 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):  0.07667
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -8.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0038
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9451  (months      )
   Biowin4 (Primary Survey Model) :   2.9788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1508
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3278
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 14.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  90.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.5113 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.043 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.6E+005
      Log Koc:  5.663 

 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 = 3.916 (BCF = 8246)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+007  hours   (6.515E+005 days)
    Half-Life from Model Lake : 1.706E+008  hours   (7.107E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.00115         0.785        1000       
   Water     2.47            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 5e+003 hr

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