ChemSpider 2D Image | 5-[4-(Diethylamino)phenyl]-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one | C27H28N2O

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

  • Molecular FormulaC27H28N2O
  • Average mass396.524 Da
  • Monoisotopic mass396.220154 Da
  • ChemSpider ID349896

More details:

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

5-[4-(Diethylamino)phenyl]-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-on [German] [ACD/IUPAC Name]
5-[4-(Diethylamino)phenyl]-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one [ACD/IUPAC Name]
5-[4-(Diéthylamino)phényl]-2,3,5,6-tétrahydrobenzo[a]phénanthridin-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[a]phenanthridin-4(1H)-one, 5-[4-(diethylamino)phenyl]-2,3,5,6-tetrahydro- [ACD/Index Name]
33898-08-7 [RN]
5-(4-Diethylamino-phenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
5-[4-(diethylamino)phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
IHUGPVCLVYKUTF-UHFFFAOYSA-N

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

AG-205/33133060 [DBID]
BAS 00432203 [DBID]
NCI60_035259 [DBID]
NSC698406 [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: 615.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.3±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 122.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 2758.71
    ACD/KOC (pH 5.5): 5489.59
    ACD/LogD (pH 7.4): 6.02
    ACD/BCF (pH 7.4): 21500.71
    ACD/KOC (pH 7.4): 42784.52
    Polar Surface Area: 32 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 55.8±5.0 dyne/cm
    Molar Volume: 328.7±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.0315
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014015 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 :   9.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -11.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1266
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9106  (months      )
   Biowin4 (Primary Survey Model) :   2.8570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3611
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2969
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 17.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  4.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 436.8407 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.629 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.745E+005
      Log Koc:  5.829 

 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 = 3.817 (BCF = 6554)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+010  hours   (5.076E+008 days)
    Half-Life from Model Lake : 1.329E+011  hours   (5.538E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.000249        0.131        1000       
   Water     2.85            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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