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ChemSpider 2D Image | Methyl 6-[(3,4,5-trimethoxybenzoyl)amino]-3,4-dihydro-1(2H)-quinolinecarboxylate | C21H24N2O6

Methyl 6-[(3,4,5-trimethoxybenzoyl)amino]-3,4-dihydro-1(2H)-quinolinecarboxylate

  • Molecular FormulaC21H24N2O6
  • Average mass400.425 Da
  • Monoisotopic mass400.163422 Da
  • ChemSpider ID6337772

More details:

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

1(2H)-Quinolinecarboxylic acid, 3,4-dihydro-6-[(3,4,5-trimethoxybenzoyl)amino]-, methyl ester [ACD/Index Name]
6-[(3,4,5-Triméthoxybenzoyl)amino]-3,4-dihydro-1(2H)-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-[(3,4,5-trimethoxybenzoyl)amino]-3,4-dihydro-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Methyl 6-[(3,4,5-trimethoxybenzoyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate
Methyl-6-[(3,4,5-trimethoxybenzoyl)amino]-3,4-dihydro-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
893777-14-5 [RN]
methyl 6-(3,4,5-trimethoxybenzamido)-1,2,3,4-tetrahydroquinoline-1-carboxylate
methyl 6-[(3,4,5-trimethoxybenzoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
methyl 6-[(3,4,5-trimethoxyphenyl)carbonylamino]-1,2,3,4-tetrahydroquinolinecarboxylate
methyl 6-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}-3,4-dihydroquinoline-1(2H)-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06668487 [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: 514.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.11
    ACD/KOC (pH 5.5): 920.60
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.12
    ACD/KOC (pH 7.4): 920.69
    Polar Surface Area: 86 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 315.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-009 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):  2.365
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2970
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9641  (months      )
   Biowin4 (Primary Survey Model) :   3.8319  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2162
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3550
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 15.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9284 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4604
      Log Koc:  3.663 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.958E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.122E+017  years  
  Kb Half-Life at pH 7: 1.122E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.104 (BCF = 127)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.449E+010  hours   (2.271E+009 days)
    Half-Life from Model Lake : 5.945E+011  hours   (2.477E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000122        2.2          1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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