ChemSpider 2D Image | 3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(4-morpholinyl)butyl]amino}-1,6-naphthyridin-2(1H)-one | C23H26Cl2N4O2

3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(4-morpholinyl)butyl]amino}-1,6-naphthyridin-2(1H)-one

  • Molecular FormulaC23H26Cl2N4O2
  • Average mass461.384 Da
  • Monoisotopic mass460.143280 Da
  • ChemSpider ID4485875

More details:

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

1,6-Naphthyridin-2(1H)-one, 3-(2,6-dichlorophenyl)-1-methyl-7-[[4-(4-morpholinyl)butyl]amino]- [ACD/Index Name]
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(4-morpholinyl)butyl]amino}-1,6-naphthyridin-2(1H)-one [ACD/IUPAC Name]
3-(2,6-Dichlorophényl)-1-méthyl-7-{[4-(4-morpholinyl)butyl]amino}-1,6-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]
3-(2,6-dichlorophenyl)-1-methyl-7-{[4-(morpholin-4-yl)butyl]amino}-1,6-naphthyridin-2(1H)-one
3-(2,6-Dichlorphenyl)-1-methyl-7-{[4-(4-morpholinyl)butyl]amino}-1,6-naphthyridin-2(1H)-on [German] [ACD/IUPAC Name]
3-(2,6-Dichloro-phenyl)-1-methyl-7-(4-morpholin-4-yl-butylamino)-1H-[1,6]naphthyridin-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL320382/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.8±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 8.63
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 315.68
ACD/KOC (pH 7.4): 1682.86
Polar Surface Area: 58 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 350.0±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-010 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):  0.3679
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  724.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.112E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -18.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5677
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0995  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6319  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4718
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5115
 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):  1.83E-008 Pa (1.37E-010 mm Hg)
  Log Koa (Koawin est  ): 23.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  164 
       Octanol/air (Koa) model:  3.08E+010 
   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 = 245.3548 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.405E+005
      Log Koc:  5.148 

 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 = 2.488 (BCF = 307.4)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.675E+017  hours   (1.948E+016 days)
    Half-Life from Model Lake :   5.1E+018  hours   (2.125E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       5e-011          0.534        1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.42            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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