ChemSpider 2D Image | S-Methyl-5-thio-alpha-D-ribose 1-phosphate | C6H13O7PS

S-Methyl-5-thio-α-D-ribose 1-phosphate

  • Molecular FormulaC6H13O7PS
  • Average mass260.202 Da
  • Monoisotopic mass260.011963 Da
  • ChemSpider ID10160733
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

5-S-Methyl-1-O-phosphono-5-thio-α-D-ribofuranose [ACD/IUPAC Name]
5-S-Methyl-1-O-phosphono-5-thio-α-D-ribofuranose [German] [ACD/IUPAC Name]
5-S-Méthyl-1-O-phosphono-5-thio-α-D-ribofuranose [French] [ACD/IUPAC Name]
S-Methyl-5-thio-α-D-ribose 1-phosphate
α-D-Ribofuranose, 5-S-methyl-5-thio-, 1-(dihydrogen phosphate) [ACD/Index Name]
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxyphosphonic acid
{[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid
5-methylthio-d-ribose 1-phosphate
5-S-methyl-5-thio-α-D-ribofuranose 1-(dihydrogen phosphate)
s5-methyl-5-thio-d-ribose 1-phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:27859 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 546.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 284.0±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 52.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -4.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 154.8±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) =  -2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-011  (Modified Grain method)
    Subcooled liquid VP: 4.01E-010 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: -2.85 (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 :   5.27E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.85  (KowWin est)
  Log Kaw used:  -20.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5938
   Biowin2 (Non-Linear Model)     :   0.1324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3614
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9486
 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):  5.35E-008 Pa (4.01E-010 mm Hg)
  Log Koa (Koawin est  ): 17.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.1 
       Octanol/air (Koa) model:  1.61E+005 
   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 = 227.8612 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  368.9
      Log Koc:  2.567 

 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: -2.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.792E+019  hours   (7.467E+017 days)
    Half-Life from Model Lake : 1.955E+020  hours   (8.146E+018 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       2.68e-012       1.13         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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