ChemSpider 2D Image | (3S)-2-({[(2Z)-2-(3-Methoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid | C28H23NO7

(3S)-2-({[(2Z)-2-(3-Methoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC28H23NO7
  • Average mass485.485 Da
  • Monoisotopic mass485.147461 Da
  • ChemSpider ID17470336
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-2-({[(2Z)-2-(3-Methoxybenzyliden)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S)-2-({[(2Z)-2-(3-Methoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 2-[2-[[(2Z)-2,3-dihydro-2-[(3-methoxyphenyl)methylene]-3-oxo-6-benzofuranyl]oxy]acetyl]-1,2,3,4-tetrahydro-, (3S)- [ACD/Index Name]
Acide (3S)-2-(2-{[(2Z)-2-(3-méthoxybenzylidène)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acétyl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
(3S)-2-[2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
956827-39-7 [RN]
c28h23no7

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

Density: 1.4±0.1 g/cm3
Boiling Point: 789.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 431.1±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 20.28
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 347.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-016  (Modified Grain method)
    Subcooled liquid VP: 8.56E-013 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):  0.4274
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.448 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -17.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2979
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0671
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4742
 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):  1.14E-010 Pa (8.56E-013 mm Hg)
  Log Koa (Koawin est  ): 21.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+004 
       Octanol/air (Koa) model:  3.21E+008 
   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 = 295.7472 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.040 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.325000 E-17 cm3/molecule-sec
      Half-Life =     0.181 Days (at 7E11 mol/cm3)
      Half-Life =      4.348 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    :  275.5
      Log Koc:  2.440 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.085E+015  hours   (3.785E+014 days)
    Half-Life from Model Lake : 9.911E+016  hours   (4.129E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       2.33e-006       0.724        1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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