ChemSpider 2D Image | 6-methoxydibenzo(c,g)carbazole | C21H15NO

6-methoxydibenzo(c,g)carbazole

  • Molecular FormulaC21H15NO
  • Average mass297.350 Da
  • Monoisotopic mass297.115356 Da
  • ChemSpider ID144229

More details:

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

6-methoxy-7H-dibenzo(c,g)carbazole
6-Methoxy-7H-dibenzo[c,g]carbazol [German] [ACD/IUPAC Name]
6-Methoxy-7H-dibenzo[c,g]carbazole [ACD/IUPAC Name]
6-Méthoxy-7H-dibenzo[c,g]carbazole [French] [ACD/IUPAC Name]
6-methoxydibenzo(c,g)carbazole
7H-Dibenzo(c,g)carbazole, 6-methoxy-
7H-Dibenzo[c,g]carbazole, 6-methoxy- [ACD/Index Name]
192200-76-3 [RN]
22041-31-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 199.3±12.9 °C
Index of Refraction: 1.813
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13622.29
ACD/KOC (pH 5.5): 31687.25
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13622.29
ACD/KOC (pH 7.4): 31687.25
Polar Surface Area: 25 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 228.2±3.0 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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.01438
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-011  atm-m3/mole
   Group Method:   1.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.061E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -8.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0806
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6846  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1135
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1152
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 14.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  56.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.6315 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.872 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+006
      Log Koc:  6.023 

 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 = 3.661 (BCF = 4582)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.073E+005  hours   (2.114E+004 days)
    Half-Life from Model Lake : 5.535E+006  hours   (2.306E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00473         0.829        1000       
   Water     2.29            4.32e+003    1000       
   Soil      55.2            8.64e+003    1000       
   Sediment  42.5            3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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