ChemSpider 2D Image | (2R,3S)-2-{[(4-Methylbenzoyl)oxy]methyl}-5-oxotetrahydro-3-furanyl 4-methylbenzoate | C21H20O6

(2R,3S)-2-{[(4-Methylbenzoyl)oxy]methyl}-5-oxotetrahydro-3-furanyl 4-methylbenzoate

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID9603491

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2-{[(4-Methylbenzoyl)oxy]methyl}-5-oxotetrahydro-3-furanyl 4-methylbenzoate [ACD/IUPAC Name]
(2R,3S)-2-{[(4-Methylbenzoyl)oxy]methyl}-5-oxotetrahydro-3-furanyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de (2R,3S)-2-{[(4-méthylbenzoyl)oxy]méthyl}-5-oxotétrahydro-3-furanyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 224.0±24.6 °C
Index of Refraction: 1.586
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 487.49
ACD/KOC (pH 5.5): 2921.81
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 487.49
ACD/KOC (pH 7.4): 2921.81
Polar Surface Area: 79 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 287.9±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.61E-008 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):  10.29
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-011  atm-m3/mole
   Group Method:   2.68E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -8.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2040
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8661  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8901
   Biowin6 (MITI Non-Linear Model):   0.7706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1705
 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):  1.15E-005 Pa (8.61E-008 mm Hg)
  Log Koa (Koawin est  ): 11.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6347 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.494E+004
      Log Koc:  4.875 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.706 (BCF = 50.77)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.193E+009  hours   (1.747E+008 days)
    Half-Life from Model Lake : 4.574E+010  hours   (1.906E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       2.54e-005       17.5         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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