ChemSpider 2D Image | (3aR,5R,6S,7S,7aR)-5-(Hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide | C6H11O8P

(3aR,5R,6S,7S,7aR)-5-(Hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide

  • Molecular FormulaC6H11O8P
  • Average mass242.120 Da
  • Monoisotopic mass242.019150 Da
  • ChemSpider ID166462
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2r,3ar,5r,6s,7s,7ar)-5-(Hydroxymethyl)tetrahydro-3ah-[1,3,2]dioxaphospholo[4,5-B]pyran-2,6,7-Triol 2-Oxide
(3aR,5R,6S,7S,7aR) 2-Oxyde de 5-(hydroxyméthyl)tétrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyrane-2,6,7-triol [French] [ACD/IUPAC Name]
(3aR,5R,6S,7S,7aR)-5-(Hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide [ACD/IUPAC Name]
(3aR,5R,6S,7S,7aR)-5-(Hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol-2-oxid [German] [ACD/IUPAC Name]
5H-1,3,2-Dioxaphospholo[4,5-b]pyran-6,7-diol, tetrahydro-2-hydroxy-5-(hydroxymethyl)-, 2-oxide, (3aR,5R,6S,7S,7aR)- [ACD/Index Name]
1S3
64161-84-8 [RN]
G-1,2-CP
Glucopyranose-1,2-cyclic phosphate
GLUCOPYRANOSE-1,2-CYCLIC PHOSPHONATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 512.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 263.6±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 43.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 135 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 94.1±5.0 dyne/cm
Molar Volume: 128.9±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) =  -3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-009 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: -3.81 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.81  (KowWin est)
  Log Kaw used:  -17.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7611
   Biowin2 (Non-Linear Model)     :   0.3763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1353  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5883
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2004
 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):  2.83E-007 Pa (2.12E-009 mm Hg)
  Log Koa (Koawin est  ): 14.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  36.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.5096 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.260 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.4
      Log Koc:  2.617 

 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: -3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.573E+016  hours   (1.489E+015 days)
    Half-Life from Model Lake : 3.897E+017  hours   (1.624E+016 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       2.45e-010       0.942        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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