ChemSpider 2D Image | 6-(6-Chlorohexyl)-5,11-dimethyl-6H-pyrido[4,3-b]carbazole | C23H25ClN2

6-(6-Chlorohexyl)-5,11-dimethyl-6H-pyrido[4,3-b]carbazole

  • Molecular FormulaC23H25ClN2
  • Average mass364.911 Da
  • Monoisotopic mass364.170624 Da
  • ChemSpider ID260160

More details:






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

6-(6-Chlorhexyl)-5,11-dimethyl-6H-pyrido[4,3-b]carbazol [German] [ACD/IUPAC Name]
6-(6-Chlorohexyl)-5,11-dimethyl-6H-pyrido[4,3-b]carbazole [ACD/IUPAC Name]
6-(6-Chlorohexyl)-5,11-diméthyl-6H-pyrido[4,3-b]carbazole [French] [ACD/IUPAC Name]
6H-Pyrido[4,3-b]carbazole, 6-(6-chlorohexyl)-5,11-dimethyl- [ACD/Index Name]

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

NCI60_001251 [DBID]
NSC164018 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.4±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 109.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 1835.91
ACD/KOC (pH 5.5): 2556.63
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 50372.14
ACD/KOC (pH 7.4): 70146.87
Polar Surface Area: 18 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 311.7±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) =  7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  8.649e-005
       log Kow used: 7.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041043 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.79  (KowWin est)
  Log Kaw used:  -7.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3665
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8151  (months      )
   Biowin4 (Primary Survey Model) :   2.7956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0203
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5090
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 14.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.7437 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.010 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.121E+006
      Log Koc:  6.494 

 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 = 3.725 (BCF = 5303)
       log Kow used: 7.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.579E+005  hours   (2.741E+004 days)
    Half-Life from Model Lake : 7.177E+006  hours   (2.991E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00752         0.8          1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.75e+003 hr




                    

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