ChemSpider 2D Image | 5-(3-Chlorophenyl)-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridin-6(5H)-one | C18H15ClN2O

5-(3-Chlorophenyl)-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridin-6(5H)-one

  • Molecular FormulaC18H15ClN2O
  • Average mass310.777 Da
  • Monoisotopic mass310.087280 Da
  • ChemSpider ID2338717

More details:

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

5-(3-Chlorophenyl)-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridin-6(5H)-one [ACD/IUPAC Name]
5-(3-Chlorophényl)-7,8,9,10-tétrahydrobenzo[c][1,8]naphtyridin-6(5H)-one [French] [ACD/IUPAC Name]
5-(3-Chlorphenyl)-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridin-6(5H)-on [German] [ACD/IUPAC Name]
Benzo(c)(1,8)naphthyridin-6(5H)-one, 5-(3-chlorophenyl)-7,8,9,10-tetrahydro-
Benzo[c][1,8]naphthyridin-6(5H)-one, 5-(3-chlorophenyl)-7,8,9,10-tetrahydro- [ACD/Index Name]
10-(3-Chlorophenyl)-6,8,9,10-tetrahydrobenzo(b)(1,8)-naphthyridine-5(7H)-one
113077-44-4 [RN]

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

Sch 40120 [DBID]
Sch-40120 [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: 512.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.9±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1079.47
ACD/KOC (pH 5.5): 5161.09
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1079.74
ACD/KOC (pH 7.4): 5162.39
Polar Surface Area: 33 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 227.1±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.79E-007 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):  0.2055
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.353E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -9.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4727
   Biowin2 (Non-Linear Model)     :   0.0857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0374  (months      )
   Biowin4 (Primary Survey Model) :   3.4207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0233
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6411
 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):  3.72E-005 Pa (2.79E-007 mm Hg)
  Log Koa (Koawin est  ): 15.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5734 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 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): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.666E+004
      Log Koc:  4.753 

 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 = 3.550 (BCF = 3545)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+008  hours   (6.826E+006 days)
    Half-Life from Model Lake : 1.787E+009  hours   (7.447E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       9.89e-005       0.291        1000       
   Water     4               1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

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