ChemSpider 2D Image | Phenyl 6-deoxy-1-thio-alpha-L-mannopyranoside | C12H16O4S

Phenyl 6-deoxy-1-thio-α-L-mannopyranoside

  • Molecular FormulaC12H16O4S
  • Average mass256.318 Da
  • Monoisotopic mass256.076935 Da
  • ChemSpider ID9196681

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-Désoxy-1-thio-α-L-mannopyranoside de phényle [French] [ACD/IUPAC Name]
Phenyl 6-deoxy-1-thio-α-L-mannopyranoside [ACD/IUPAC Name]
Phenyl-6-desoxy-1-thio-α-L-mannopyranosid [German] [ACD/IUPAC Name]
α-L-Mannopyranoside, phenyl 6-deoxy-1-thio- [ACD/Index Name]
(2S,3R,4R,5R,6S)-2-methyl-6-(phenylsulfanyl)oxane-3,4,5-triol
(2S,3R,4R,5R,6S)-2-Methyl-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triol
131724-82-8 [RN]
MFCD09841184 [MDL number]
Phenyl 1-Thio-?-L-rhamnopyranoside
Phenyl 1-Thio-a-L-rhamnopyranoside
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 446.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 223.9±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 66.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.40
    ACD/KOC (pH 5.5): 100.53
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.40
    ACD/KOC (pH 7.4): 100.53
    Polar Surface Area: 95 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 65.3±5.0 dyne/cm
    Molar Volume: 185.8±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-010  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  2.557e+004
       log Kow used: -0.08 (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 :   1.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.874E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -12.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8824
   Biowin2 (Non-Linear Model)     :   0.7488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1260  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5382
   Biowin6 (MITI Non-Linear Model):   0.1196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8358
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  0.322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.0670 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.047E+010  hours   (2.52E+009 days)
    Half-Life from Model Lake : 6.597E+011  hours   (2.749E+010 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       3.25e-005       1.49         1000       
   Water     38.6            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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