ChemSpider 2D Image | Methyl (4R,5S)-4-(acetoxymethyl)-2-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3-furancarboxylate | C25H26O10

Methyl (4R,5S)-4-(acetoxymethyl)-2-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3-furancarboxylate

  • Molecular FormulaC25H26O10
  • Average mass486.468 Da
  • Monoisotopic mass486.152588 Da
  • ChemSpider ID319739
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4R,5S)-4-(Acétoxyméthyl)-2-(1,3-benzodioxol-5-yl)-5-(3,4,5-triméthoxyphényl)-4,5-dihydro-3-furanecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Furancarboxylic acid, 4-[(acetyloxy)methyl]-2-(1,3-benzodioxol-5-yl)-4,5-dihydro-5-(3,4,5-trimethoxyphenyl)-, methyl ester, (4R,5S)- [ACD/Index Name]
Methyl (4R,5S)-4-(acetoxymethyl)-2-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3-furancarboxylate [ACD/IUPAC Name]
Methyl-(4R,5S)-4-(acetoxymethyl)-2-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3-furancarboxylat [German] [ACD/IUPAC Name]

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

NCI60_006434 [DBID]
NSC622093 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 250.6±30.2 °C
Index of Refraction: 1.560
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.01
ACD/KOC (pH 5.5): 1084.07
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.01
ACD/KOC (pH 7.4): 1084.07
Polar Surface Area: 108 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 375.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  22.41
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.027E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2180
   Biowin2 (Non-Linear Model)     :   0.6718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2042  (months      )
   Biowin4 (Primary Survey Model) :   3.8059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6513
   Biowin6 (MITI Non-Linear Model):   0.1471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1113
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 14.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  95.7 
   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 = 472.6670 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.293 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.874998 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.449 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.13
      Log Koc:  1.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.794E-002  L/mol-sec
  Kb Half-Life at pH 8:     118.073  days   
  Kb Half-Life at pH 7:       3.233  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.735 (BCF = 5.427)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+011  hours   (1.185E+010 days)
    Half-Life from Model Lake : 3.103E+012  hours   (1.293E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.66e-005       0.337        1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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