ChemSpider 2D Image | 5-(4-ethoxyphenyl)-2,2-dimethyl-1H,3H,5H,6H-benzo[a]phenanthridin-4-one | C27H27NO2

5-(4-ethoxyphenyl)-2,2-dimethyl-1H,3H,5H,6H-benzo[a]phenanthridin-4-one

  • Molecular FormulaC27H27NO2
  • Average mass397.509 Da
  • Monoisotopic mass397.204193 Da
  • ChemSpider ID3224653

More details:

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

5-(4-ethoxyphenyl)-2,2-dimethyl-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-4-one
5-(4-ethoxyphenyl)-2,2-dimethyl-1H,3H,5H,6H-benzo[a]phenanthridin-4-one
5-(4-Ethoxyphenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-on [German] [ACD/IUPAC Name]
5-(4-Ethoxyphenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one [ACD/IUPAC Name]
5-(4-Éthoxyphényl)-2,2-diméthyl-2,3,5,6-tétrahydrobenzo[a]phénanthridin-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[a]phenanthridin-4(1H)-one, 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-2,2-dimethyl- [ACD/Index Name]
(5S)-5-(4-ethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
327981-49-7 [RN]
5-(4-ethoxyphenyl)-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a]phenanthridin-4-one
5-(4-ethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/34703007 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 590.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.1±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 120.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 6.23
    ACD/BCF (pH 5.5): 31743.73
    ACD/KOC (pH 5.5): 58051.38
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 31758.58
    ACD/KOC (pH 7.4): 58078.54
    Polar Surface Area: 38 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 328.9±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 2.11E-009 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):  0.00908
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00068524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -10.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2794
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8930  (months      )
   Biowin4 (Primary Survey Model) :   3.0673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0851
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3638
 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):  2.81E-007 Pa (2.11E-009 mm Hg)
  Log Koa (Koawin est  ): 17.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  3.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.0154 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.208 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+006
      Log Koc:  6.300 

 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 = 4.298 (BCF = 1.986e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.468E+009  hours   (1.028E+008 days)
    Half-Life from Model Lake : 2.692E+010  hours   (1.122E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.000563        0.233        1000       
   Water     1.68            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 5.41e+003 hr

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