ChemSpider 2D Image | 5-Phenyl-3,5-dihydro-4H-imidazo[4,5-c][1,8]naphthyridin-4-one | C15H10N4O

5-Phenyl-3,5-dihydro-4H-imidazo[4,5-c][1,8]naphthyridin-4-one

  • Molecular FormulaC15H10N4O
  • Average mass262.266 Da
  • Monoisotopic mass262.085449 Da
  • ChemSpider ID112398

More details:

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

4H-Imidazo[4,5-c][1,8]naphthyridin-4-one, 3,5-dihydro-5-phenyl- [ACD/Index Name]
5-Phenyl-3,5-dihydro-4H-imidazo[4,5-c][1,8]naphthyridin-4-on [German] [ACD/IUPAC Name]
5-Phenyl-3,5-dihydro-4H-imidazo[4,5-c][1,8]naphthyridin-4-one [ACD/IUPAC Name]
5-Phényl-3,5-dihydro-4H-imidazo[4,5-c][1,8]naphtyridin-4-one [French] [ACD/IUPAC Name]
1,5-Dihydro-5-phenyl-4H-imidazo(4,5-c)(1,8)naphthyridin-4-one
139339-02-9 [RN]
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 1,5-dihydro-5-phenyl-
5-Phenyl-1H-imidazo(4,5-c)(1,8)naphthyridin-4(5H)-one
KF17625

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

BRN 4874703 [DBID]
KF 17625 [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: 615.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.7±28.2 °C
Index of Refraction: 1.726
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.72
ACD/KOC (pH 5.5): 89.20
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 87.77
Polar Surface Area: 62 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 77.8±3.0 dyne/cm
Molar Volume: 182.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  67.63
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  673.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.389E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8064
   Biowin2 (Non-Linear Model)     :   0.8944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0990
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2686
 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):  3.95E-007 Pa (2.96E-009 mm Hg)
  Log Koa (Koawin est  ): 14.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5443 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  840
      Log Koc:  2.924 

 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 = 0.531 (BCF = 3.396)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.741E+011  hours   (1.975E+010 days)
    Half-Life from Model Lake : 5.172E+012  hours   (2.155E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.01e-005       6.84         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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