ChemSpider 2D Image | (2E)-N-[(1,2-Dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-1,5,6,7-tetrahydro-1,8-naphthyridin-3-yl)acrylamide | C23H24N4O2

(2E)-N-[(1,2-Dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-1,5,6,7-tetrahydro-1,8-naphthyridin-3-yl)acrylamide

  • Molecular FormulaC23H24N4O2
  • Average mass388.462 Da
  • Monoisotopic mass388.189911 Da
  • ChemSpider ID5022298

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[(1,2-Dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-1,5,6,7-tetrahydro-1,8-naphthyridin-3-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[(1,2-Dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-1,5,6,7-tetrahydro-1,8-naphthyridin-3-yl)acrylamide [ACD/IUPAC Name]
(2E)-N-[(1,2-Diméthyl-1H-indol-3-yl)méthyl]-N-méthyl-3-(7-oxo-1,5,6,7-tétrahydro-1,8-naphtyridin-3-yl)acrylamide [French] [ACD/IUPAC Name]
(2e)-N-[(1,2-Dimethyl-1h-Indol-3-Yl)methyl]-N-Methyl-3-(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-3-Yl)prop-2-Enamide
2-Propenamide, N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-3-yl)-, (2E)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL297636/
IMJ
indole naphthyridinone 31
N-(1,2-Dimethyl-1H-indol-3-ylmethyl)-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-[1,8]naphthyridin-3-yl)-acrylamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 727.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 393.8±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.46
ACD/KOC (pH 5.5): 874.58
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.64
ACD/KOC (pH 7.4): 876.30
Polar Surface Area: 67 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 311.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-014  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  7.902
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.624 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 :   2.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -10.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0376
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1574  (months      )
   Biowin4 (Primary Survey Model) :   3.6296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1004
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6408
 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):  2.75E-009 Pa (2.06E-011 mm Hg)
  Log Koa (Koawin est  ): 14.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  31.6 
   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 = 321.0898 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.984 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 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    :  6.623E+005
      Log Koc:  5.821 

 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 = 1.698 (BCF = 49.88)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.71E+009  hours   (1.963E+008 days)
    Half-Life from Model Lake : 5.138E+010  hours   (2.141E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0166          0.674        1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.476           1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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