ChemSpider 2D Image | 3H-dibenzo[de,h]cinnoline-3,7(2H)-dione, 2-phenyl-6-(1-piperidinyl)- | C26H21N3O2

3H-dibenzo[de,h]cinnoline-3,7(2H)-dione, 2-phenyl-6-(1-piperidinyl)-

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID892238

More details:

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

3H-dibenzo[de,h]cinnoline-3,7(2H)-dione, 2-phenyl-6-(1-piperidinyl)-
2-phenyl-6-(1-piperidinyl)-3H-dibenzo[de,h]cinnoline-3,7(2H)-dione
2-phenyl-6-(piperidin-1-yl)-3H-dibenzo[de,h]cinnoline-3,7(2H)-dione
2-Phenyl-6-piperidin-1-yl-2H-dibenzo[de,h]cinnoline-3,7-dione

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

A2371/0100234 [DBID]
ChemDiv1_005858 [DBID]
ZINC00709342 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 646.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.0±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2280.74
ACD/KOC (pH 5.5): 8816.68
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2280.78
ACD/KOC (pH 7.4): 8816.84
Polar Surface Area: 53 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 300.6±7.0 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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.1E-011 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):  0.005067
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022043 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4832
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0434  (months      )
   Biowin4 (Primary Survey Model) :   2.9545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2782
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0623
 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):  8.13E-009 Pa (6.1E-011 mm Hg)
  Log Koa (Koawin est  ): 17.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  369 
       Octanol/air (Koa) model:  6.53E+004 
   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 = 225.6072 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.787E+005
      Log Koc:  5.252 

 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 = 2.630 (BCF = 426.6)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.884E+010  hours   (2.035E+009 days)
    Half-Life from Model Lake : 5.328E+011  hours   (2.22E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00186         1.14         1000       
   Water     4.54            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  33.3            1.3e+004     0          
     Persistence Time: 3.96e+003 hr

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