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Search term: MF = 'C_{24}H_{23}NO_{6}'
ChemSpider 2D Image | Methyl 4-[2-(3-methoxypropyl)-7-methyl-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate | C24H23NO6

Methyl 4-[2-(3-methoxypropyl)-7-methyl-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate

  • Molecular FormulaC24H23NO6
  • Average mass421.443 Da
  • Monoisotopic mass421.152527 Da
  • ChemSpider ID3893752

More details:

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

4-[2-(3-Méthoxypropyl)-7-méthyl-3,9-dioxo-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-2-(3-methoxypropyl)-7-methyl-3,9-dioxo[1]benzopyrano[2,3-c]pyrrol-1-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[2-(3-methoxypropyl)-7-methyl-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate [ACD/IUPAC Name]
Methyl-4-[2-(3-methoxypropyl)-7-methyl-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoat [German] [ACD/IUPAC Name]
methyl 4-(2-(3-methoxypropyl)-7-methyl-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl)benzoate
methyl 4-[2-(3-methoxypropyl)-7-methyl-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl]benzoate
methyl 4-[2-(3-methoxypropyl)-7-methyl-3,9-dioxochromeno[2,3-c]3-pyrrolinyl]benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 626.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.7±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.11
ACD/KOC (pH 5.5): 1594.15
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.11
ACD/KOC (pH 7.4): 1594.15
Polar Surface Area: 82 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 315.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.29E-010 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):  12.05
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5889 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 :   1.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.799E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -15.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7773
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1897  (months      )
   Biowin4 (Primary Survey Model) :   3.6507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4814
   Biowin6 (MITI Non-Linear Model):   0.1791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1189
 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):  4.39E-008 Pa (3.29E-010 mm Hg)
  Log Koa (Koawin est  ): 17.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.4 
       Octanol/air (Koa) model:  1.69E+005 
   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 =  76.0042 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 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    :  1127
      Log Koc:  3.052 

 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 = 0.508 (BCF = 3.223)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.419E+013  hours   (3.091E+012 days)
    Half-Life from Model Lake : 8.094E+014  hours   (3.372E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       3.98e-007       1.99         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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