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Search term: MF = 'C_{21}H_{13}NO_{2}'
ChemSpider 2D Image | 12-Methyl-5H-naphtho[2,3-a]carbazole-5,13(12H)-dione | C21H13NO2

12-Methyl-5H-naphtho[2,3-a]carbazole-5,13(12H)-dione

  • Molecular FormulaC21H13NO2
  • Average mass311.333 Da
  • Monoisotopic mass311.094635 Da
  • ChemSpider ID229168

More details:

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

12-Methyl-5H-naphtho[2,3-a]carbazol-5,13(12H)-dion [German] [ACD/IUPAC Name]
12-Methyl-5H-naphtho[2,3-a]carbazole-5,13(12H)-dione [ACD/IUPAC Name]
12-Méthyl-5H-naphto[2,3-a]carbazole-5,13(12H)-dione [French] [ACD/IUPAC Name]
5H-Naphtho[2,3-a]carbazole-5,13(12H)-dione, 12-methyl- [ACD/Index Name]
21355-36-2 [RN]
21448-81-7 [RN]

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

NCI60_042065 [DBID]
NSC92941 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.3±26.8 °C
Index of Refraction: 1.722
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2691.50
ACD/KOC (pH 5.5): 9926.25
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2691.50
ACD/KOC (pH 7.4): 9926.25
Polar Surface Area: 39 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 232.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.03405
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6130
   Biowin2 (Non-Linear Model)     :   0.0896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1040
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9816
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2547 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.184E+004
      Log Koc:  4.339 

 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 = 2.410 (BCF = 256.9)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.478E+008  hours   (3.949E+007 days)
    Half-Life from Model Lake : 1.034E+010  hours   (4.308E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00046         15.8         1000       
   Water     7.48            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  22.6            8.1e+003     0          
     Persistence Time: 2.35e+003 hr

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