ChemSpider 2D Image | Methyl 4-[7-methyl-3,9-dioxo-2-(tetrahydro-2-furanylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate | C25H23NO6

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

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID2749858

More details:






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

4-[7-Méthyl-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-7-methyl-3,9-dioxo-2-[(tetrahydro-2-furanyl)methyl][1]benzopyrano[2,3-c]pyrrol-1-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[7-methyl-3,9-dioxo-2-(tetrahydro-2-furanylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate [ACD/IUPAC Name]
methyl 4-[7-methyl-3,9-dioxo-2-(tetrahydrofuran-2-ylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoate
Methyl-4-[7-methyl-3,9-dioxo-2-(tetrahydro-2-furanylmethyl)-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl]benzoat [German] [ACD/IUPAC Name]
4-[7-Methyl-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
847164-85-6 [RN]
AC1MQZT6
AKOS005183926
C25H23NO6
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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: 654.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.26
ACD/KOC (pH 5.5): 1228.24
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.26
ACD/KOC (pH 7.4): 1228.24
Polar Surface Area: 82 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 313.7±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  5.559
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3834 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 :   1.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.375E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -16.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7716
   Biowin2 (Non-Linear Model)     :   0.9287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1632  (months      )
   Biowin4 (Primary Survey Model) :   3.6334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4181
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4119
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  4.71E+006 
   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 =  83.5669 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 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    :  2125
      Log Koc:  3.327 

 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 = 0.743 (BCF = 5.537)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+015  hours   (4.268E+013 days)
    Half-Life from Model Lake : 1.117E+016  hours   (4.656E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       8.6e-008        1.88         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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