ChemSpider 2D Image | 1-(4-Chlorophenyl)-5-methyl-4,6-dihydro-3H-pyrido[4,3-b]carbazole | C22H17ClN2

1-(4-Chlorophenyl)-5-methyl-4,6-dihydro-3H-pyrido[4,3-b]carbazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID224891

More details:






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

1-(4-Chlorophenyl)-5-methyl-4,6-dihydro-3H-pyrido[4,3-b]carbazole [ACD/IUPAC Name]
1-(4-Chlorophényl)-5-méthyl-4,6-dihydro-3H-pyrido[4,3-b]carbazole [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-5-methyl-4,6-dihydro-3H-pyrido[4,3-b]carbazol [German] [ACD/IUPAC Name]
3H-Pyrido[4,3-b]carbazole, 1-(4-chlorophenyl)-4,6-dihydro-5-methyl- [ACD/Index Name]
1-(4-CHLOROPHENYL)-5-METHYL-3H,4H,6H-PYRIDO[4,3-B]CARBAZOLE
4241-42-3 [RN]
5418-58-6 [RN]
6H-Pyrido[4,3-b]carbazole, 1-(p-chlorophenyl)-3, 4-dihydro-5-methyl-
6H-Pyrido[4,3-b]carbazole, 1-(p-chlorophenyl)-3,4-dihydro-5-methyl-

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

NCI60_041834 [DBID]
NCIOpen2_009144 [DBID]
NSC83292 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 289.9±30.1 °C
Index of Refraction: 1.704
Molar Refractivity: 101.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 16530.27
ACD/KOC (pH 5.5): 28671.21
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37629.35
ACD/KOC (pH 7.4): 65266.90
Polar Surface Area: 28 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 261.9±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-010  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.001082
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.849E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -7.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2765
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9459  (months      )
   Biowin4 (Primary Survey Model) :   2.9394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3858
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3164
 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):  5.35E-006 Pa (4.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  31.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.6641 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.209E+006
      Log Koc:  6.344 

 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 = 4.421 (BCF = 2.633e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+006  hours   (5.298E+004 days)
    Half-Life from Model Lake : 1.387E+007  hours   (5.78E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.0133          1.74         1000       
   Water     1.71            1.44e+003    1000       
   Soil      35.1            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr




                    

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