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ChemSpider 2D Image | 7-Methyl-5,6,7,8,9,10,15,16-octahydroindolo[3,2-g][3]benzazacycloundecine | C21H24N2

7-Methyl-5,6,7,8,9,10,15,16-octahydroindolo[3,2-g][3]benzazacycloundecine

  • Molecular FormulaC21H24N2
  • Average mass304.429 Da
  • Monoisotopic mass304.193939 Da
  • ChemSpider ID17249421

More details:

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

7-Methyl-5,6,7,8,9,10,15,16-octahydroindolo[3,2-g][3]benzazacycloundecin [German] [ACD/IUPAC Name]
7-Methyl-5,6,7,8,9,10,15,16-octahydroindolo[3,2-g][3]benzazacycloundecine [ACD/IUPAC Name]
7-Méthyl-5,6,7,8,9,10,15,16-octahydroindolo[3,2-g][3]benzazacycloundécine [French] [ACD/IUPAC Name]
Indolo[3,2-g][3]benzazacycloundecine, 5,6,7,8,9,10,15,16-octahydro-7-methyl- [ACD/Index Name]
CHEMBL216439

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.9±25.4 °C
Index of Refraction: 1.617
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 3.81
ACD/KOC (pH 5.5): 12.59
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 54.94
ACD/KOC (pH 7.4): 181.45
Polar Surface Area: 19 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 278.3±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  0.2958
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-011  atm-m3/mole
   Group Method:   4.45E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.125E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5614
   Biowin2 (Non-Linear Model)     :   0.1411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0471  (months      )
   Biowin4 (Primary Survey Model) :   2.9149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3201
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8072
 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):  4.19E-005 Pa (3.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  29.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.1804 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.741 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.838E+006
      Log Koc:  6.264 

 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 = 3.349 (BCF = 2231)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.296E+008  hours   (9.565E+006 days)
    Half-Life from Model Lake : 2.504E+009  hours   (1.043E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       7.14e-005       0.858        1000       
   Water     5.08            1.44e+003    1000       
   Soil      67.9            2.88e+003    1000       
   Sediment  27              1.3e+004     0          
     Persistence Time: 3.86e+003 hr

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