ChemSpider 2D Image | (1R,2S,3S,4S,6R)-4-({(3aS,5R,6S,6aR)-5-[(1R)-1,2-Dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-yl}amino)-6-(hydroxymethyl)-1,2,3-cyclohexanetriol | C14H24N2O9

(1R,2S,3S,4S,6R)-4-({(3aS,5R,6S,6aR)-5-[(1R)-1,2-Dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-yl}amino)-6-(hydroxymethyl)-1,2,3-cyclohexanetriol

  • Molecular FormulaC14H24N2O9
  • Average mass364.348 Da
  • Monoisotopic mass364.148193 Da
  • ChemSpider ID8514250
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R,2S,3S,4S,6R)-4-({(3aS,5R,6S,6aR)-5-[(1R)-1,2-Dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-yl}amino)-6-(hydroxymethyl)-1,2,3-cyclohexanetriol [ACD/IUPAC Name]
(1R,2S,3S,4S,6R)-4-({(3aS,5R,6S,6aR)-5-[(1R)-1,2-Dihydroxyéthyl]-6-hydroxy-3a,5,6,6a-tétrahydrofuro[2,3-d][1,3]oxazol-2-yl}amino)-6-(hydroxyméthyl)-1,2,3-cyclohexanetriol [French] [ACD/IUPAC Name]
(1R,2S,3S,4S,6R)-4-({(3aS,5R,6S,6aR)-5-[(1R)-1,2-Dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-yl}amino)-6-(hydroxymethyl)-1,2,3-cyclohexantriol [German] [ACD/IUPAC Name]
1,2,3-Cyclohexanetriol, 4-[[(3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-3a,5,6,6a-tetrahydro-6-hydroxyfuro[2,3-d]oxazol-2-yl]amino]-6-(hydroxymethyl)-, (1R,2S,3S,4S,6R)- [ACD/Index Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 769.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.7±6.0 kJ/mol
Flash Point: 419.2±32.9 °C
Index of Refraction: 1.787
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -3.96
ACD/LogD (pH 5.5): -4.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 94.4±7.0 dyne/cm
Molar Volume: 175.8±7.0 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) =  -4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-017  (Modified Grain method)
    Subcooled liquid VP: 5.87E-015 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):  1e+006
       log Kow used: -4.61 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.239E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.61  (KowWin est)
  Log Kaw used:  -20.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3378
   Biowin2 (Non-Linear Model)     :   0.9029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5051  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9375
   Biowin6 (MITI Non-Linear Model):   0.2244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6294
 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):  7.83E-013 Pa (5.87E-015 mm Hg)
  Log Koa (Koawin est  ): 16.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+006 
       Octanol/air (Koa) model:  4.07E+003 
   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 = 176.7592 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 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 = 0.500 (BCF = 3.162)
       log Kow used: -4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.087E+019  hours   (1.286E+018 days)
    Half-Life from Model Lake : 3.368E+020  hours   (1.403E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.47e-007       1.45         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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