ChemSpider 2D Image | 6-Phenylbenzo[a]phenazin-5-yl propionate | C25H18N2O2

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

  • Molecular FormulaC25H18N2O2
  • Average mass378.423 Da
  • Monoisotopic mass378.136841 Da
  • ChemSpider ID546622

More details:

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

6-Phenylbenzo[a]phenazin-5-yl propionate [ACD/IUPAC Name]
6-Phenylbenzo[a]phenazin-5-ylpropionat [German] [ACD/IUPAC Name]
Benzo[a]phenazin-5-ol, 6-phenyl-, propanoate (ester) [ACD/Index Name]
Propionate de 6-phénylbenzo[a]phénazin-5-yle [French] [ACD/IUPAC Name]
Propionic acid 6-phenyl-benzo[a]phenazin-5-yl ester
(6-phenylbenzo[a]phenazin-5-yl) propanoate
300731-91-3 [RN]
6-phenylbenzo[a]phenazin-5-yl propanoate
AC1LCGDP
AGN-PC-0JU29T
More...

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

AK-968/12116668 [DBID]
BAS 00802210 [DBID]
EU-0073376 [DBID]
MLS000526590 [DBID]
SMR000117064 [DBID]
ZINC04612018 [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: 582.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±25.9 °C
Index of Refraction: 1.712
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13645.12
ACD/KOC (pH 5.5): 31725.16
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13645.22
ACD/KOC (pH 7.4): 31725.40
Polar Surface Area: 52 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 297.6±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-012  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  0.009239
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2124
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7258  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0681
 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):  6.17E-008 Pa (4.63E-010 mm Hg)
  Log Koa (Koawin est  ): 15.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.6 
       Octanol/air (Koa) model:  377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9936 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.141 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    :  8.528E+005
      Log Koc:  5.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.102E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.278  days   
  Kb Half-Life at pH 7:      72.775  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.396 (BCF = 2492)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.42E+008  hours   (1.425E+007 days)
    Half-Life from Model Lake : 3.731E+009  hours   (1.555E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00994         8.28         1000       
   Water     2.51            4.32e+003    1000       
   Soil      73.3            8.64e+003    1000       
   Sediment  24.1            3.89e+004    0          
     Persistence Time: 9.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement