ChemSpider 2D Image | 2,3,3-Trimethylbenzoindolenine | C15H15N

2,3,3-Trimethylbenzoindolenine

  • Molecular FormulaC15H15N
  • Average mass209.286 Da
  • Monoisotopic mass209.120453 Da
  • ChemSpider ID149093

More details:

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

1,1,2-Tri​methyl-1H​-benz[e]​indole
1,1,2-Trimethyl-1H-benzo[e]indol [German] [ACD/IUPAC Name]
1,1,2-Trimethyl-1H-benzo[e]indole [ACD/IUPAC Name]
1,1,2-Triméthyl-1H-benzo[e]indole [French] [ACD/IUPAC Name]
1H-Benz[e]indole, 1,1,2-trimethyl- [ACD/Index Name]
1H-Benzo[e]indole, 1,1,2-trimethyl-
2,3,3-Trimethylbenzoindolenine
255-429-8 [EINECS]
41532-84-7 [RN]
MFCD00082627 [MDL number]
More...

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

F56431T911 [DBID]
03024_FLUKA [DBID]
CCRIS 4693 [DBID]
EU-0010594 [DBID]
UNII:F56431T911 [DBID]
ZINC01042104 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 147.7±26.8 °C
Index of Refraction: 1.600
Molar Refractivity: 67.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 160.71
ACD/KOC (pH 5.5): 983.65
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 442.43
ACD/KOC (pH 7.4): 2708.07
Polar Surface Area: 12 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 196.0±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000389 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):  1.617
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4640
   Biowin2 (Non-Linear Model)     :   0.1562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2077
   Biowin6 (MITI Non-Linear Model):   0.0880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3094
 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):  0.0519 Pa (0.000389 mm Hg)
  Log Koa (Koawin est  ): 7.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-005 
       Octanol/air (Koa) model:  6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.00048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6831 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.642E+004
      Log Koc:  4.667 

 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 = 3.253 (BCF = 1791)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.75  hours
    Half-Life from Model Lake :      205.9  hours   (8.577 days)

 Removal In Wastewater Treatment:
    Total removal:              81.75  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    80.16  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.354           8.65         1000       
   Water     8.65            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  26.1            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement