ChemSpider 2D Image | 4-Benzyl-11-methyl-1,2,3,3a,4,5,6,7-octahydro[1,4]diazepino[3,2,1-jk]carbazole | C23H26N2

4-Benzyl-11-methyl-1,2,3,3a,4,5,6,7-octahydro[1,4]diazepino[3,2,1-jk]carbazole

  • Molecular FormulaC23H26N2
  • Average mass330.466 Da
  • Monoisotopic mass330.209595 Da
  • ChemSpider ID2390356

More details:

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

[1,4]Diazepino[3,2,1-jk]carbazole, 1,2,3,3a,4,5,6,7-octahydro-11-methyl-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-11-methyl-1,2,3,3a,4,5,6,7-octahydro[1,4]diazepino[3,2,1-jk]carbazol [German] [ACD/IUPAC Name]
4-Benzyl-11-methyl-1,2,3,3a,4,5,6,7-octahydro[1,4]diazepino[3,2,1-jk]carbazole [ACD/IUPAC Name]
4-Benzyl-11-methyl-1,2,3,3a,4,5,6,7-octahydro-[1,4]diazepino[3,2,1-jk]carbazole
4-Benzyl-11-méthyl-1,2,3,3a,4,5,6,7-octahydro[1,4]diazépino[3,2,1-jk]carbazole [French] [ACD/IUPAC Name]

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

BAS 02098881 [DBID]
MLS000525489 [DBID]
SMR000115963 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.2±28.7 °C
Index of Refraction: 1.659
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 6.30
ACD/KOC (pH 5.5): 20.90
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 241.62
ACD/KOC (pH 7.4): 801.58
Polar Surface Area: 8 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 280.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-008  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  0.959
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.661E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3625
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9064  (months      )
   Biowin4 (Primary Survey Model) :   2.7313  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2584
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9186
 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):  0.000118 Pa (8.84E-007 mm Hg)
  Log Koa (Koawin est  ): 12.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  2.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.479 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9250 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.921E+005
      Log Koc:  5.593 

 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 = 3.750 (BCF = 5623)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.096E+005  hours   (2.957E+004 days)
    Half-Life from Model Lake : 7.741E+006  hours   (3.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00254         0.248        1000       
   Water     3.66            1.44e+003    1000       
   Soil      44.6            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 3.69e+003 hr

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