ChemSpider 2D Image | 5-(4-Ethylphenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one | C27H27NO

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

  • Molecular FormulaC27H27NO
  • Average mass381.509 Da
  • Monoisotopic mass381.209259 Da
  • ChemSpider ID2132733

More details:

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

5-(4-Ethylphenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-on [German] [ACD/IUPAC Name]
5-(4-Ethylphenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one [ACD/IUPAC Name]
5-(4-Éthylphényl)-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-ethylphenyl)-2,3,5,6-tetrahydro-2,2-dimethyl- [ACD/Index Name]
(5S)-5-(4-ethylphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
331749-63-4 [RN]
5-(4-ethylphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
5634-81-1 [RN]
AC1MELA5
AGN-PC-0K8OK6
More...

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

AG-690/37024015 [DBID]
BAS 00549701 [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: 576.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 177.4±30.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 119.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 6.58
    ACD/BCF (pH 5.5): 59298.23
    ACD/KOC (pH 5.5): 90797.34
    ACD/LogD (pH 7.4): 6.58
    ACD/BCF (pH 7.4): 59322.52
    ACD/KOC (pH 7.4): 90834.54
    Polar Surface Area: 29 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 52.3±5.0 dyne/cm
    Molar Volume: 322.9±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-011  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  0.004554
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004169 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 :   8.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.175E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -9.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2097
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9117  (months      )
   Biowin4 (Primary Survey Model) :   2.9447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3378
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6896
 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):  5.72E-007 Pa (4.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24 
       Octanol/air (Koa) model:  6.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.8964 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.755E+006
      Log Koc:  6.677 

 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 = 4.657 (BCF = 4.541e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+008  hours   (5.402E+006 days)
    Half-Life from Model Lake : 1.414E+009  hours   (5.894E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00177         0.239        1000       
   Water     1.51            1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  64.2            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement