ChemSpider 2D Image | 2,2-Dimethyl-5-(2-nitrophenyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one | C25H22N2O3

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

  • Molecular FormulaC25H22N2O3
  • Average mass398.454 Da
  • Monoisotopic mass398.163055 Da
  • ChemSpider ID3521610

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

2,2-Dimethyl-5-(2-nitrophenyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-on [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-(2-nitrophenyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one [ACD/IUPAC Name]
2,2-Diméthyl-5-(2-nitrophényl)-2,3,5,6-tétrahydrobenzo[a]phénanthridin-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[a]phenanthridin-4(1H)-one, 2,3,5,6-tetrahydro-2,2-dimethyl-5-(2-nitrophenyl)- [ACD/Index Name]
(5R)-2,2-dimethyl-5-(2-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
2,2-dimethyl-5-(2-nitrophenyl)-1,2,3,5,6-pentahydrobenzo[a]phenanthridin-4-one
2,2-dimethyl-5-(2-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
2,2-Dimethyl-5-(2-nitro-phenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
23262-29-5 [RN]
5-{2-nitrophenyl}-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1566/0068273 [DBID]
AG-205/11559071 [DBID]
BIM-0020621.P001 [DBID]
CBMicro_020780 [DBID]
EU-0084850 [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: 599.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.4±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 115.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 5.78
    ACD/BCF (pH 5.5): 14425.22
    ACD/KOC (pH 5.5): 33012.34
    ACD/LogD (pH 7.4): 5.78
    ACD/BCF (pH 7.4): 14426.50
    ACD/KOC (pH 7.4): 33015.27
    Polar Surface Area: 75 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 302.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-012  (Modified Grain method)
    Subcooled liquid VP: 6.28E-010 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):  0.01609
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020215 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 :   2.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.026E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -12.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1580
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7795  (months      )
   Biowin4 (Primary Survey Model) :   2.8804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5205
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7023
 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):  8.37E-008 Pa (6.28E-010 mm Hg)
  Log Koa (Koawin est  ): 17.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.8 
       Octanol/air (Koa) model:  1.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.5428 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.789E+006
      Log Koc:  6.253 

 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 = 3.717 (BCF = 5215)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.911E+010  hours   (2.046E+009 days)
    Half-Life from Model Lake : 5.357E+011  hours   (2.232E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00015         0.24         1000       
   Water     3.19            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

    Click to predict properties on the Chemicalize site


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