ChemSpider 2D Image | 2-O-Acetyl-1,5-anhydro-3,4-O-isopropylidene-1-[(2E)-4-methoxy-2-methyl-4-oxo-2-buten-1-yl]pentitol | C16H24O7

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

  • Molecular FormulaC16H24O7
  • Average mass328.358 Da
  • Monoisotopic mass328.152191 Da
  • ChemSpider ID4515968

  • Double-bond stereo - Double-bond stereo

More details:

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

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]
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]
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, 5,9-anhydro-2,3,4-trideoxy-3-methyl-7,8-O-(1-methylethylidene)-, methyl ester, acetate, (2E)- [ACD/Index Name]
4-(7-Acetoxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl)-3-methyl-but-2-enoic acid, methyl ester
Methyl (2E)-6-O-acetyl-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: 404.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 175.8±28.8 °C
Index of Refraction: 1.497
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.51
ACD/KOC (pH 5.5): 382.95
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.51
ACD/KOC (pH 7.4): 382.95
Polar Surface Area: 80 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 275.5±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-005  (Modified Grain method)
    Subcooled liquid VP: 8.01E-005 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):  343.1
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4228.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.710E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -10.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2864
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6219
   Biowin6 (MITI Non-Linear Model):   0.1531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3338
 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):  0.0107 Pa (8.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  0.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.022 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4358 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.502 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): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.743E-002  L/mol-sec
  Kb Half-Life at pH 8:      82.338  days   
  Kb Half-Life at pH 7:       2.254  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.550 (BCF = 3.549)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.417E+009  hours   (1.007E+008 days)
    Half-Life from Model Lake : 2.636E+010  hours   (1.099E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.89e-006       1.66         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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