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Search term: MF = 'C_{25}H_{20}N_{2}O_{4}'
ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)-4-quinolinecarboxamide | C25H20N2O4

N-(1,3-Benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC25H20N2O4
  • Average mass412.437 Da
  • Monoisotopic mass412.142303 Da
  • ChemSpider ID1026998

More details:

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

4-Quinolinecarboxamide, N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-(4-méthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
2-(4-Methoxy-phenyl)-quinoline-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
303140-41-2 [RN]
AC1LOFYT
AGN-PC-0K26KD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11842378 [DBID]
ChemDiv1_003301 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 655.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.2±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 349.79
    ACD/KOC (pH 5.5): 2300.45
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 351.59
    ACD/KOC (pH 7.4): 2312.34
    Polar Surface Area: 70 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 318.3±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-014  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  0.1465
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.816E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -16.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1571
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0591  (months      )
   Biowin4 (Primary Survey Model) :   3.6895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2605
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5498
 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):  1.21E-009 Pa (9.06E-012 mm Hg)
  Log Koa (Koawin est  ): 21.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+003 
       Octanol/air (Koa) model:  2.11E+009 
   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 =  81.9408 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.257E+006
      Log Koc:  6.099 

 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 = 3.126 (BCF = 1335)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.487E+015  hours   (1.87E+014 days)
    Half-Life from Model Lake : 4.895E+016  hours   (2.04E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       1.99e-007       3.13         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

    Click to predict properties on the Chemicalize site


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