ChemSpider 2D Image | 2-Ethoxy-4-(4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)phenyl benzoate | C32H27NO4

2-Ethoxy-4-(4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)phenyl benzoate

  • Molecular FormulaC32H27NO4
  • Average mass489.561 Da
  • Monoisotopic mass489.194000 Da
  • ChemSpider ID2682954

More details:

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

2-Ethoxy-4-(4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)phenyl benzoate [ACD/IUPAC Name]
2-Ethoxy-4-(4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)phenyl-benzoat [German] [ACD/IUPAC Name]
Benzo[a]phenanthridin-4(1H)-one, 5-[4-(benzoyloxy)-3-ethoxyphenyl]-2,3,5,6-tetrahydro- [ACD/Index Name]
Benzoate de 2-éthoxy-4-(4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phénanthridin-5-yl)phényle [French] [ACD/IUPAC Name]
2-ethoxy-4-(4-oxo(1,2,3,5,6-pentahydrobenzo[a]phenanthridin-5-yl))phenyl benzoate

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

A3337/0141764 [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: 730.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 395.3±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67289.92
ACD/KOC (pH 5.5): 99404.82
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67300.70
ACD/KOC (pH 7.4): 99420.76
Polar Surface Area: 65 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 373.1±5.0 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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-015  (Modified Grain method)
    Subcooled liquid VP: 3.17E-012 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):  0.001675
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012376 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -13.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7217
   Biowin2 (Non-Linear Model)     :   0.8610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0639  (months      )
   Biowin4 (Primary Survey Model) :   3.3218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0310
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9821
 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):  4.23E-010 Pa (3.17E-012 mm Hg)
  Log Koa (Koawin est  ): 20.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+003 
       Octanol/air (Koa) model:  4.4E+007 
   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 = 290.5345 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.507 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  8.755E+006
      Log Koc:  6.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.650E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.275  days   
  Kb Half-Life at pH 7:     302.749  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.437 (BCF = 2.737e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+012  hours   (8.447E+010 days)
    Half-Life from Model Lake : 2.212E+013  hours   (9.215E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.000625        0.23         1000       
   Water     1.54            1.44e+003    1000       
   Soil      40.9            2.88e+003    1000       
   Sediment  57.5            1.3e+004     0          
     Persistence Time: 5.48e+003 hr

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