ChemSpider 2D Image | 17-Oxoellipticine | C17H12N2O

17-Oxoellipticine

  • Molecular FormulaC17H12N2O
  • Average mass260.290 Da
  • Monoisotopic mass260.094971 Da
  • ChemSpider ID116414

More details:

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

11-Methyl-6H-pyrido[4,3-b]carbazol-5-carbaldehyd [German] [ACD/IUPAC Name]
11-Methyl-6H-pyrido[4,3-b]carbazole-5-carbaldehyde [ACD/IUPAC Name]
11-Méthyl-6H-pyrido[4,3-b]carbazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
17-Oxoellipticine
6H-Pyrido(4,3-b)carbazole-5-carboxaldehyde, 11-methyl-
6H-Pyrido[4,3-b]carbazole-5-carboxaldehyde, 11-methyl- [ACD/Index Name]
11-methyl-6H-pyrido[4,3-b]carbazole-5-carboxaldehyde
13-Oxoellipticine
77251-57-1 [RN]
81703-65-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 547.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 276.9±35.1 °C
Index of Refraction: 1.829
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 239.28
ACD/KOC (pH 5.5): 1378.90
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 550.41
ACD/KOC (pH 7.4): 3171.84
Polar Surface Area: 46 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 191.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  1.241
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-014  atm-m3/mole
   Group Method:   2.23E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.789E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -11.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3056
   Biowin2 (Non-Linear Model)     :   0.0433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7721  (months      )
   Biowin4 (Primary Survey Model) :   2.8981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4481
   Biowin6 (MITI Non-Linear Model):   0.2503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0811
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 15.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4855 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.355E+004
      Log Koc:  4.639 

 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 = 2.107 (BCF = 127.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.236E+009  hours   (1.765E+008 days)
    Half-Life from Model Lake : 4.621E+010  hours   (1.925E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.61e-006       6.85         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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