ChemSpider 2D Image | Methyl 4-[6,7-dimethyl-3,9-dioxo-2-(tetrahydro-2-furanylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate | C26H25NO6

Methyl 4-[6,7-dimethyl-3,9-dioxo-2-(tetrahydro-2-furanylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate

  • Molecular FormulaC26H25NO6
  • Average mass447.480 Da
  • Monoisotopic mass447.168182 Da
  • ChemSpider ID3556308

More details:






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

4-[6,7-Diméthyl-3,9-dioxo-2-(tétrahydro-2-furanylméthyl)-1,2,3,9-tétrahydrochroméno[2,3-c]pyrrol-1-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1,2,3,9-tetrahydro-6,7-dimethyl-3,9-dioxo-2-[(tetrahydro-2-furanyl)methyl][1]benzopyrano[2,3-c]pyrrol-1-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[6,7-dimethyl-3,9-dioxo-2-(tetrahydro-2-furanylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate [ACD/IUPAC Name]
methyl 4-[6,7-dimethyl-3,9-dioxo-2-(tetrahydrofuran-2-ylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate
Methyl-4-[6,7-dimethyl-3,9-dioxo-2-(tetrahydro-2-furanylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoat [German] [ACD/IUPAC Name]
4-[6,7-Dimethyl-3,9-dioxo-2-(tetrahydro-furan-2-ylmethyl)-1,2,3,9-tetrahydro-4-oxa-2-aza-cyclopenta[b]naphthalen-1-yl]-benzoic acid methyl ester
846581-71-3 [RN]
AC1N8ZVC
AKOS005184110
AO-022/43455265
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 677.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.4±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.20
ACD/KOC (pH 5.5): 1796.99
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.20
ACD/KOC (pH 7.4): 1796.99
Polar Surface Area: 82 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 329.4±5.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.46E-011 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):  1.546
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.332E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -16.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8196
   Biowin2 (Non-Linear Model)     :   0.9500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0573  (months      )
   Biowin4 (Primary Survey Model) :   3.5446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4096
   Biowin6 (MITI Non-Linear Model):   0.0843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6883
 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):  7.28E-009 Pa (5.46E-011 mm Hg)
  Log Koa (Koawin est  ): 19.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  412 
       Octanol/air (Koa) model:  1.47E+007 
   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 = 122.4061 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 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    :  3513
      Log Koc:  3.546 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.165 (BCF = 14.61)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.383E+014  hours   (3.909E+013 days)
    Half-Life from Model Lake : 1.024E+016  hours   (4.265E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.87e-007       1.46         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.81            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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