ChemSpider 2D Image | 2,2-Dimethyl-5-pyridin-3-yl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one | C24H22N2O

2,2-Dimethyl-5-pyridin-3-yl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID2111414

More details:

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

2,2-Dimethyl-5-(3-pyridinyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-on [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-(3-pyridinyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one [ACD/IUPAC Name]
2,2-Diméthyl-5-(3-pyridinyl)-2,3,5,6-tétrahydrobenzo[a]phénanthridin-4(1H)-one [French] [ACD/IUPAC Name]
2,2-Dimethyl-5-pyridin-3-yl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
Benzo[a]phenanthridin-4(1H)-one, 2,3,5,6-tetrahydro-2,2-dimethyl-5-(3-pyridinyl)- [ACD/Index Name]

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

BAS 00432191 [DBID]
CBDivE_006473 [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: 571.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.6±30.1 °C
Index of Refraction: 1.683
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2107.89
ACD/KOC (pH 5.5): 8127.63
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2298.78
ACD/KOC (pH 7.4): 8863.67
Polar Surface Area: 42 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 283.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  10.6
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8163 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 :   7.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.532E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -12.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0134
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8322  (months      )
   Biowin4 (Primary Survey Model) :   3.0336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2355
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8472
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 17.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  4.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.8425 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.519E+006
      Log Koc:  6.182 

 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 = 2.942 (BCF = 876)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+011  hours   (5.829E+009 days)
    Half-Life from Model Lake : 1.526E+012  hours   (6.358E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       3.52e-006       0.24         1000       
   Water     7.09            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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