ChemSpider 2D Image | 3-Methylphenyl dibenzo[a,c]phenazine-11-carboxylate | C28H18N2O2

3-Methylphenyl dibenzo[a,c]phenazine-11-carboxylate

  • Molecular FormulaC28H18N2O2
  • Average mass414.455 Da
  • Monoisotopic mass414.136841 Da
  • ChemSpider ID2359927

More details:

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

3-Methylphenyl dibenzo[a,c]phenazine-11-carboxylate [ACD/IUPAC Name]
3-Methylphenyl-dibenzo[a,c]phenazin-11-carboxylat [German] [ACD/IUPAC Name]
Dibenzo[a,c]phénazine-11-carboxylate de 3-méthylphényle [French] [ACD/IUPAC Name]
Dibenzo[a,c]phenazine-11-carboxylic acid m-tolyl ester
Dibenzo[a,c]phenazine-11-carboxylic acid, 3-methylphenyl ester [ACD/Index Name]

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

BAS 00406149 [DBID]
ZINC04697732 [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: 662.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.3±23.2 °C
Index of Refraction: 1.775
Molar Refractivity: 130.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.96
ACD/BCF (pH 5.5): 114625.91
ACD/KOC (pH 5.5): 145550.09
ACD/LogD (pH 7.4): 6.96
ACD/BCF (pH 7.4): 114626.41
ACD/KOC (pH 7.4): 145550.73
Polar Surface Area: 52 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 312.0±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-014  (Modified Grain method)
    Subcooled liquid VP: 3.08E-011 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):  0.0009001
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.235E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1218
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7080  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0124
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7953
 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):  4.11E-009 Pa (3.08E-011 mm Hg)
  Log Koa (Koawin est  ): 16.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  731 
       Octanol/air (Koa) model:  1.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9685 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.801E+006
      Log Koc:  6.681 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.433E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.366  days   
  Kb Half-Life at pH 7:     233.659  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.107 (BCF = 1.281e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+009  hours   (7.126E+007 days)
    Half-Life from Model Lake : 1.866E+010  hours   (7.773E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0123          5.04         1000       
   Water     1.13            4.32e+003    1000       
   Soil      50.7            8.64e+003    1000       
   Sediment  48.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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