ChemSpider 2D Image | 1-[(2E)-3-(2-Furyl)-2-propenoyl]-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl (2E)-3-(2-furyl)acrylate | C26H23NO5

1-[(2E)-3-(2-Furyl)-2-propenoyl]-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl (2E)-3-(2-furyl)acrylate

  • Molecular FormulaC26H23NO5
  • Average mass429.465 Da
  • Monoisotopic mass429.157623 Da
  • ChemSpider ID891620

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-(2-Furyl)acrylate de 1-[(2E)-3-(2-furyl)-2-propenoyl]-2,2,4-triméthyl-1,2-dihydro-6-quinoléinyle [French] [ACD/IUPAC Name]
1-[(2E)-3-(2-Furyl)-2-propenoyl]-2,2,4-trimethyl-1,2-dihydro-6-chinolinyl-(2E)-3-(2-furyl)acrylat [German] [ACD/IUPAC Name]
1-[(2E)-3-(2-Furyl)-2-propenoyl]-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl (2E)-3-(2-furyl)acrylate [ACD/IUPAC Name]
1-[(2E)-3-(2-Furyl)prop-2-enoyl]-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (2E)-3-(2-furyl)acrylate
2-Propenoic acid, 3-(2-furanyl)-, 1-[(2E)-3-(2-furanyl)-1-oxo-2-propen-1-yl]-1,2-dihydro-2,2,4-trimethyl-6-quinolinyl ester, (2E)- [ACD/Index Name]
(E)-1-((E)-3-(furan-2-yl)acryloyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3-(furan-2-yl)acrylate
[1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] (E)-3-(furan-2-yl)prop-2-enoate
1-((2E)-3-(2-furyl)prop-2-enoyl)-2,2,4-trimethyl-6-1,2-dihydroquinolyl (2E)-3-(2-furyl)prop-2-enoate
1-[(2E)-3-(furan-2-yl)prop-2-enoyl]-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (2E)-3-(furan-2-yl)prop-2-enoate
2-propenoic acid, 3-(2-furanyl)-, 1-[(2E)-3-(2-furanyl)-1-oxo-2-propenyl]-1,2-dihydro-2,2,4-trimethyl-6-quinolinyl ester, (2E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2106/0088515 [DBID]
AG-205/12756064 [DBID]
ZINC00708286 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 575.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.8±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 122.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4106.64
    ACD/KOC (pH 5.5): 13431.58
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4106.65
    ACD/KOC (pH 7.4): 13431.61
    Polar Surface Area: 73 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 349.2±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.05307
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7435
   Biowin2 (Non-Linear Model)     :   0.8763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   3.5091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0786
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3594
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 15.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  2.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5775 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 216.8975 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.607 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.592 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    17.850000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.541 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.675E+005
      Log Koc:  5.754 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.451E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.248  days   
  Kb Half-Life at pH 7:     232.478  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.427 (BCF = 2675)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+009  hours   (8.115E+007 days)
    Half-Life from Model Lake : 2.125E+010  hours   (8.853E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000953        0.716        1000       
   Water     4.77            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  31.1            1.3e+004     0          
     Persistence Time: 3.89e+003 hr

    Click to predict properties on the Chemicalize site


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