Found 38 results

Search term: MF = 'C_{24}H_{38}O_{8}'
ChemSpider 2D Image | Ethyl 6-[(2S,4S)-2-hydroxy-4-(tetrahydro-2H-pyran-2-yloxy)heptyl]-2,3,4-trimethoxybenzoate | C24H38O8

Ethyl 6-[(2S,4S)-2-hydroxy-4-(tetrahydro-2H-pyran-2-yloxy)heptyl]-2,3,4-trimethoxybenzoate

  • Molecular FormulaC24H38O8
  • Average mass454.554 Da
  • Monoisotopic mass454.256653 Da
  • ChemSpider ID9103779

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

6-[(2S,4S)-2-Hydroxy-4-(tétrahydro-2H-pyran-2-yloxy)heptyl]-2,3,4-triméthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 6-[(2S,4S)-2-hydroxy-4-[(tetrahydro-2H-pyran-2-yl)oxy]heptyl]-2,3,4-trimethoxy-, ethyl ester [ACD/Index Name]
Ethyl 6-[(2S,4S)-2-hydroxy-4-(tetrahydro-2H-pyran-2-yloxy)heptyl]-2,3,4-trimethoxybenzoate [ACD/IUPAC Name]
Ethyl-6-[(2S,4S)-2-hydroxy-4-(tetrahydro-2H-pyran-2-yloxy)heptyl]-2,3,4-trimethoxybenzoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 595.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 193.9±23.6 °C
Index of Refraction: 1.519
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.37
ACD/KOC (pH 5.5): 1288.81
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.37
ACD/KOC (pH 7.4): 1288.81
Polar Surface Area: 93 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 395.8±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-013  (Modified Grain method)
    Subcooled liquid VP: 6.33E-011 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):  1.828
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-016  atm-m3/mole
   Group Method:   1.47E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -14.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6197
   Biowin2 (Non-Linear Model)     :   0.9015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5956
   Biowin6 (MITI Non-Linear Model):   0.2758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1232
 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):  8.44E-009 Pa (6.33E-011 mm Hg)
  Log Koa (Koawin est  ): 18.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  355 
       Octanol/air (Koa) model:  2.98E+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 = 225.1319 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  162.8
      Log Koc:  2.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.079E-002  L/mol-sec
  Kb Half-Life at pH 8:     113.314  days   
  Kb Half-Life at pH 7:       3.102  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.709 (BCF = 51.14)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.64E+012  hours   (2.767E+011 days)
    Half-Life from Model Lake : 7.243E+013  hours   (3.018E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.78e-005       1.14         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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