ChemSpider 2D Image | 13b-Methyl-3-propyl-1,3,4,6,7,8,13,13b-octahydro-2H-pyrido[1',2':1,2]azepino[3,4-b]indole | C20H28N2

13b-Methyl-3-propyl-1,3,4,6,7,8,13,13b-octahydro-2H-pyrido[1',2':1,2]azepino[3,4-b]indole

  • Molecular FormulaC20H28N2
  • Average mass296.450 Da
  • Monoisotopic mass296.225250 Da
  • ChemSpider ID2395148

More details:

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

13b-Methyl-3-propyl-1,3,4,6,7,8,13,13b-octahydro-2H-pyrido[1',2':1,2]azepino[3,4-b]indol [German] [ACD/IUPAC Name]
13b-Methyl-3-propyl-1,3,4,6,7,8,13,13b-octahydro-2H-pyrido[1',2':1,2]azepino[3,4-b]indole [ACD/IUPAC Name]
13b-Méthyl-3-propyl-1,3,4,6,7,8,13,13b-octahydro-2H-pyrido[1',2':1,2]azépino[3,4-b]indole [French] [ACD/IUPAC Name]
2H-Pyrido[1',2':1,2]azepino[3,4-b]indole, 1,3,4,6,7,8,13,13b-octahydro-13b-methyl-3-propyl- [ACD/Index Name]

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

BAS 02748476 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 432.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.4±24.6 °C
Index of Refraction: 1.611
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 7.60
ACD/KOC (pH 5.5): 19.97
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 50.99
ACD/KOC (pH 7.4): 134.01
Polar Surface Area: 19 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 269.4±5.0 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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  6.152
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.432E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2719
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0023  (months      )
   Biowin4 (Primary Survey Model) :   2.9100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0009
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7443
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.2625 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.935E+005
      Log Koc:  5.951 

 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 = 3.203 (BCF = 1596)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+006  hours   (4.2E+004 days)
    Half-Life from Model Lake :   1.1E+007  hours   (4.582E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00443         1.07         1000       
   Water     6.39            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  22.7            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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