ChemSpider 2D Image | 4-(2-Chlorobenzyl)-11-methyl-1,2,3,3a,4,5,6,7-octahydro[1,4]diazepino[3,2,1-jk]carbazole | C23H25ClN2

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

  • Molecular FormulaC23H25ClN2
  • Average mass364.911 Da
  • Monoisotopic mass364.170624 Da
  • ChemSpider ID2877023

More details:

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

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.8±28.7 °C
Index of Refraction: 1.668
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 32.92
ACD/KOC (pH 5.5): 81.59
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 1649.16
ACD/KOC (pH 7.4): 4087.78
Polar Surface Area: 8 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 290.2±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 9.63E-008 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):  0.2224
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.763E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -7.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2955
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7816  (months      )
   Biowin4 (Primary Survey Model) :   2.7308  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3757
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3769
 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):  1.28E-005 Pa (9.63E-008 mm Hg)
  Log Koa (Koawin est  ): 14.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  33.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.9058 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.378 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.034E+007
      Log Koc:  7.014 

 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 = 4.135 (BCF = 1.365e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.261E+006  hours   (1.359E+005 days)
    Half-Life from Model Lake : 3.557E+007  hours   (1.482E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.00498         0.813        1000       
   Water     2.1             1.44e+003    1000       
   Soil      39.9            2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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