ChemSpider 2D Image | compound 16 [PMID: 17480064] | C21H16N4O

compound 16 [PMID: 17480064]

  • Molecular FormulaC21H16N4O
  • Average mass340.378 Da
  • Monoisotopic mass340.132416 Da
  • ChemSpider ID8564681

More details:

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

2-(2-(Quinolin-3-yl)pyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
2-[2-(3-Chinolinyl)-4-pyridinyl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-on [German] [ACD/IUPAC Name]
2-[2-(3-Quinoléinyl)-4-pyridinyl]-1,5,6,7-tétrahydro-4H-pyrrolo[3,2-c]pyridin-4-one [French] [ACD/IUPAC Name]
2-[2-(3-Quinolinyl)-4-pyridinyl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one [ACD/IUPAC Name]
2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
4H-Pyrrolo[3,2-c]pyridin-4-one, 1,5,6,7-tetrahydro-2-[2-(3-quinolinyl)-4-pyridinyl]- [ACD/Index Name]
724711-21-1 [RN]
compound 16 [PMID: 17480064]
2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4h-pyrrolo-[3,2-c]pyridin-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 721.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 389.9±32.9 °C
Index of Refraction: 1.698
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.10
ACD/KOC (pH 5.5): 446.38
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.12
ACD/KOC (pH 7.4): 471.28
Polar Surface Area: 71 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 258.2±3.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-014  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  18.89
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.508E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -18.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6957
   Biowin2 (Non-Linear Model)     :   0.4515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1037  (months      )
   Biowin4 (Primary Survey Model) :   3.4748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1612
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2868
 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):  2.6E-009 Pa (1.95E-011 mm Hg)
  Log Koa (Koawin est  ): 21.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  1.56E+009 
   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 = 130.7601 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.237E+006
      Log Koc:  6.092 

 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 = 1.621 (BCF = 41.75)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.749E+017  hours   (1.145E+016 days)
    Half-Life from Model Lake : 2.998E+018  hours   (1.249E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.71e-009       1.96         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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