ChemSpider 2D Image | Methyl 2-deoxy-3,5-bis-O-(4-methylbenzoyl)-D-erythro-pentofuranoside | C22H24O6

Methyl 2-deoxy-3,5-bis-O-(4-methylbenzoyl)-D-erythro-pentofuranoside

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID9265437

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2-Désoxy-3,5-bis-O-(4-méthylbenzoyl)-D-érythro-pentofuranoside de méthyle [French] [ACD/IUPAC Name]
D-erythro-Pentofuranoside, methyl 2-deoxy-, bis(4-methylbenzoate) [ACD/Index Name]
Methyl 2-deoxy-3,5-bis-O-(4-methylbenzoyl)-D-erythro-pentofuranoside [ACD/IUPAC Name]
Methyl-2-desoxy-3,5-bis-O-(4-methylbenzoyl)-D-erythro-pentofuranosid [German] [ACD/IUPAC Name]
(2R,3S)-5-methoxy-2-(((4-methylbenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-methylbenzoate
2-Hydroxy-2-((2R,3S)-3-hydroxy-5-methoxy-3-(2-methylbenzoyl)tetrahydrofuran-2-yl)-1-(o-tolyl)ethanone
4330-34-1 [RN]
CS-14343
D-erythro-Pentofuranoside, methyl 2-deoxy-, 4,6-bis(4-methylbenzoate)
methyl 2-deoxy-3,5-di-O-(4-methylbenzoyl)-d-erythro-pentofuranoside
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 221.3±30.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 102.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1205.34
    ACD/KOC (pH 5.5): 5585.43
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1205.34
    ACD/KOC (pH 7.4): 5585.43
    Polar Surface Area: 71 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 49.1±5.0 dyne/cm
    Molar Volume: 313.8±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.03E-007 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):  1.378
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9547 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   1.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3275
   Biowin2 (Non-Linear Model)     :   0.5010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5144
   Biowin6 (MITI Non-Linear Model):   0.1169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8969
 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):  8.04E-005 Pa (6.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1830 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  428.7
      Log Koc:  2.632 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.667E-002  L/mol-sec
  Kb Half-Life at pH 8:     171.903  days   
  Kb Half-Life at pH 7:       4.706  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.404 (BCF = 253.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.449E+008  hours   (2.687E+007 days)
    Half-Life from Model Lake : 7.035E+009  hours   (2.931E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       3.35e-005       8.51         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement