ChemSpider 2D Image | (1R)-1-[(2R,3a'R,4S,5'R,6a'S)-4-{[2-(4-Hydroxybutyl)-1,3-dithian-2-yl]methyl}-2',2'-dimethyldihydrospiro[1,3-dioxane-2,6'-furo[2,3-d][1,3]dioxol]-5'-yl]-1,2-ethanediol | C21H36O8S2

(1R)-1-[(2R,3a'R,4S,5'R,6a'S)-4-{[2-(4-Hydroxybutyl)-1,3-dithian-2-yl]methyl}-2',2'-dimethyldihydrospiro[1,3-dioxane-2,6'-furo[2,3-d][1,3]dioxol]-5'-yl]-1,2-ethanediol

  • Molecular FormulaC21H36O8S2
  • Average mass480.636 Da
  • Monoisotopic mass480.185150 Da
  • ChemSpider ID9583917

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R)-1-[(2R,3a'R,4S,5'R,6a'S)-4-{[2-(4-Hydroxybutyl)-1,3-dithian-2-yl]methyl}-2',2'-dimethyldihydrospiro[1,3-dioxane-2,6'-furo[2,3-d][1,3]dioxol]-5'-yl]-1,2-ethanediol [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 343.0±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.66
ACD/KOC (pH 5.5): 1010.90
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.66
ACD/KOC (pH 7.4): 1010.90
Polar Surface Area: 157 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 352.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-017  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.2235
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2270.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -20.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2937
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9372  (months      )
   Biowin4 (Primary Survey Model) :   3.0336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3709
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6659
 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):  2.49E-012 Pa (1.87E-014 mm Hg)
  Log Koa (Koawin est  ): 24.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+006 
       Octanol/air (Koa) model:  1.25E+012 
   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 = 134.0550 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 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    :  10
      Log Koc:  1.000 

 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 = 2.572 (BCF = 373.6)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+019  hours   (6.255E+017 days)
    Half-Life from Model Lake : 1.638E+020  hours   (6.824E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       3.21e-008       1.91         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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