ChemSpider 2D Image | N-(2-Furylmethyl)-3,4,5-trimethoxy-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide | C25H24N2O6

N-(2-Furylmethyl)-3,4,5-trimethoxy-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide

  • Molecular FormulaC25H24N2O6
  • Average mass448.468 Da
  • Monoisotopic mass448.163422 Da
  • ChemSpider ID580691

More details:






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

Benzamide, N-[(1,2-dihydro-2-oxo-3-quinolinyl)methyl]-N-(2-furanylmethyl)-3,4,5-trimethoxy- [ACD/Index Name]
N-(2-Furylmethyl)-3,4,5-trimethoxy-N-[(2-oxo-1,2-dihydro-3-chinolinyl)methyl]benzamid [German] [ACD/IUPAC Name]
N-(2-Furylméthyl)-3,4,5-triméthoxy-N-[(2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]benzamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-3,4,5-trimethoxy-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide [ACD/IUPAC Name]
N-(2-Furylmethyl)-3,4,5-trimethoxy-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]benzamide
876885-70-0 [RN]
AC1LDHS0
CHEMBL1310708
MLS001305270
MolPort-000-809-241
More...

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

BAS 11142927 [DBID]
MLS000083869 [DBID]
SMR000048589 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 702.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.5±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.62
ACD/KOC (pH 5.5): 1081.58
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.60
ACD/KOC (pH 7.4): 1081.41
Polar Surface Area: 90 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 356.3±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-015  (Modified Grain method)
    Subcooled liquid VP: 5.8E-012 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):  14.96
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.586E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -15.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3501
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9253  (months      )
   Biowin4 (Primary Survey Model) :   3.8429  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2920
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9181
 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):  7.73E-010 Pa (5.8E-012 mm Hg)
  Log Koa (Koawin est  ): 18.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+003 
       Octanol/air (Koa) model:  3.39E+005 
   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 = 255.5626 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  6.69E+004
      Log Koc:  4.825 

 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 = 1.111 (BCF = 12.9)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+014  hours   (1.301E+013 days)
    Half-Life from Model Lake : 3.407E+015  hours   (1.42E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       7.38e-006       0.67         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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