ChemSpider 2D Image | 2-[2-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)phenoxy]acetamide | C27H26N2O3

2-[2-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)phenoxy]acetamide

  • Molecular FormulaC27H26N2O3
  • Average mass426.507 Da
  • Monoisotopic mass426.194336 Da
  • ChemSpider ID2216468

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

2-[2-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)phenoxy]acetamid [German] [ACD/IUPAC Name]
2-[2-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)phenoxy]acetamide [ACD/IUPAC Name]
2-[2-(2,2-Diméthyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phénanthridin-5-yl)phénoxy]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-(1,2,3,4,5,6-hexahydro-2,2-dimethyl-4-oxobenzo[a]phenanthridin-5-yl)phenoxy]- [ACD/Index Name]
2-[2-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydro-benzo[a]phenanthridin-5-yl)-phenoxy]-acetamide
2-[2-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenoxy]acetamide
2-[2-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]phenoxy]acetamide
666818-84-4 [RN]
AC1MGY15
AGN-PC-0JZH8A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/41475982 [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: 686.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.7±31.5 °C
    Index of Refraction: 1.681
    Molar Refractivity: 124.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1722.15
    ACD/KOC (pH 5.5): 7210.03
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1722.70
    ACD/KOC (pH 7.4): 7212.33
    Polar Surface Area: 81 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 329.2±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-015  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  0.3049
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08141 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 :   3.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -16.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4757
   Biowin2 (Non-Linear Model)     :   0.1005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7747  (months      )
   Biowin4 (Primary Survey Model) :   3.2309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0451
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8521
 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):  7.04E-010 Pa (5.28E-012 mm Hg)
  Log Koa (Koawin est  ): 21.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E+003 
       Octanol/air (Koa) model:  4.84E+008 
   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 = 273.1151 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.197 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    :  8.968E+005
      Log Koc:  5.953 

 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 = 2.759 (BCF = 574.6)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.157E+015  hours   (1.315E+014 days)
    Half-Life from Model Lake : 3.444E+016  hours   (1.435E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       5.69e-007       0.233        1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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