ChemSpider 2D Image | 3-Isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl 1-thio-beta-D-glucopyranosiduronic acid | C16H24O10S2

3-Isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl 1-thio-β-D-glucopyranosiduronic acid

  • Molecular FormulaC16H24O10S2
  • Average mass440.486 Da
  • Monoisotopic mass440.081085 Da
  • ChemSpider ID112967
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3-Isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl 1-thio-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
3-Isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl-1-thio-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 1-thio-β-D-glucopyranosiduronique de 3-isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propén-1-yle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[(β-D-glucopyranuronosylthio)mercaptomethylene]-, bis(1-methylethyl) ester [ACD/Index Name]
1-Mercapto-2,2-di-(isopropoxycarbonyl)ethenyl-1-thioglucosiduronic acid
1-MERCAPTO-2,2-DI-(ISOPROPOXYCARBONYL)VINYL-1-THIOGLUCOSIDURONIC ACID
99290-96-7 [RN]
MIETG
Propanedioic acid, ((β-D-glucopyranuronosylthio)mercaptomethylene)-, 1,3-Bis(1-methylethyl) ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 608.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 321.9±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 297.6±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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-016  (Modified Grain method)
    Subcooled liquid VP: 5.35E-014 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):  1.043e+004
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -21.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0877
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3420  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4343  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7177
   Biowin6 (MITI Non-Linear Model):   0.1164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0549
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.13E-012 Pa (5.35E-014 mm Hg)
  Log Koa (Koawin est  ): 21.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+005 
       Octanol/air (Koa) model:  2.91E+008 
   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 = 210.7622 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  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 :  2.938E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.476  years  
  Kb Half-Life at pH 7:      74.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+020  hours   (7.161E+018 days)
    Half-Life from Model Lake : 1.875E+021  hours   (7.812E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.77e-009       1.21         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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