ChemSpider 2D Image | 6-Phenylbenzo[a]phenazin-5-yl acetate | C24H16N2O2

6-Phenylbenzo[a]phenazin-5-yl acetate

  • Molecular FormulaC24H16N2O2
  • Average mass364.396 Da
  • Monoisotopic mass364.121185 Da
  • ChemSpider ID2135962

More details:

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

6-Phenylbenzo[a]phenazin-5-yl acetate [ACD/IUPAC Name]
6-Phenylbenzo[a]phenazin-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-phénylbenzo[a]phénazin-5-yle [French] [ACD/IUPAC Name]
Acetic acid 6-phenyl-benzo[a]phenazin-5-yl ester
Benzo[a]phenazin-5-ol, 6-phenyl-, acetate (ester) [ACD/Index Name]
(6-phenylbenzo[a]phenazin-5-yl) acetate
300805-19-0 [RN]
AC1MESQ8
AGN-PC-0KM6XX
MolPort-000-468-158
More...

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

AG-690/37128036 [DBID]
BAS 00722070 [DBID]
BIM-0027754.P001 [DBID]
CBMicro_027550 [DBID]
EU-0049141 [DBID]
MLS000529194 [DBID]
SMR000121669 [DBID]
ZINC03904182 [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: 575.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.6±25.9 °C
    Index of Refraction: 1.727
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7749.35
    ACD/KOC (pH 5.5): 21160.45
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7749.44
    ACD/KOC (pH 7.4): 21160.70
    Polar Surface Area: 52 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 281.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-012  (Modified Grain method)
    Subcooled liquid VP: 9.24E-010 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):  0.02956
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -9.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2190
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7568  (months      )
   Biowin4 (Primary Survey Model) :   2.8536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0790
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0940
 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):  1.23E-007 Pa (9.24E-010 mm Hg)
  Log Koa (Koawin est  ): 14.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5789 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.414E+005
      Log Koc:  5.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.018 (BCF = 1043)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.453E+008  hours   (1.855E+007 days)
    Half-Life from Model Lake : 4.858E+009  hours   (2.024E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0139          8.4          1000       
   Water     7.03            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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