ChemSpider 2D Image | 4-C-(2-Acetoxyethyl)-2-O-acetyl-1,5-anhydro-3,4-O-isopropylidene-1-[(2E)-4-methoxy-2-methyl-4-oxo-2-buten-1-yl]pentitol | C20H30O9

4-C-(2-Acetoxyethyl)-2-O-acetyl-1,5-anhydro-3,4-O-isopropylidene-1-[(2E)-4-methoxy-2-methyl-4-oxo-2-buten-1-yl]pentitol

  • Molecular FormulaC20H30O9
  • Average mass414.447 Da
  • Monoisotopic mass414.188995 Da
  • ChemSpider ID4516206

  • Double-bond stereo - Double-bond stereo

More details:

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

4-C-(2-Acetoxyethyl)-2-O-acetyl-1,5-anhydro-3,4-O-isopropyliden-1-[(2E)-4-methoxy-2-methyl-4-oxo-2-buten-1-yl]pentitol [German] [ACD/IUPAC Name]
4-C-(2-Acetoxyethyl)-2-O-acetyl-1,5-anhydro-3,4-O-isopropylidene-1-[(2E)-4-methoxy-2-methyl-4-oxo-2-buten-1-yl]pentitol [ACD/IUPAC Name]
4-C-(2-Acétoxyéthyl)-2-O-acétyl-1,5-anhydro-3,4-O-isopropylidène-1-[(2E)-4-méthoxy-2-méthyl-4-oxo-2-butén-1-yl]pentitol [French] [ACD/IUPAC Name]
Non-2-enonic acid, 8-C-[2-(acetyloxy)ethyl]-5,9-anhydro-2,3,4-trideoxy-3-methyl-7,8-O-(1-methylethylidene)-, methyl ester, acetate, (2E)- [ACD/Index Name]
4-[7-Acetoxy-3a-(2-acetoxy-ethyl)-2,2-dimethyl-tetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methyl-but-2-enoic acid, methyl ester
Methyl (2E)-6-O-acetyl-8-c-[2-(acetyloxy)ethyl]-5,9-anhydro-2,3,4-trideoxy-3-methyl-7,8-O-(1-methylethylidene)non-2-enonate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 203.1±28.8 °C
Index of Refraction: 1.501
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.58
ACD/KOC (pH 5.5): 917.02
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.58
ACD/KOC (pH 7.4): 917.02
Polar Surface Area: 107 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 342.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 1.97E-006 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):  39.39
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  722.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -13.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3372
   Biowin2 (Non-Linear Model)     :   0.0125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8639
   Biowin6 (MITI Non-Linear Model):   0.4152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5632
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 15.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9584 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.91
      Log Koc:  1.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.000E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.116  days   
  Kb Half-Life at pH 7:       1.098  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.924 (BCF = 8.389)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.478E+011  hours   (2.699E+010 days)
    Half-Life from Model Lake : 7.067E+012  hours   (2.945E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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-008       1.4          1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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