ChemSpider 2D Image | 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE | C7H14O3S

2,6-DIDEOXY-4-THIOMETHYL-β-D-RIBOHEXOPYRANOSIDE

  • Molecular FormulaC7H14O3S
  • Average mass178.249 Da
  • Monoisotopic mass178.066360 Da
  • ChemSpider ID394824
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2,6-Dideoxy-4-S-methyl-4-thio-β-D-ribo-hexopyranose [ACD/IUPAC Name]
2,6-DIDEOXY-4-THIOMETHYL-β-D-RIBOHEXOPYRANOSIDE
2,6-Didesoxy-4-S-methyl-4-thio-β-D-ribo-hexopyranose [German] [ACD/IUPAC Name]
2,6-Didésoxy-4-S-méthyl-4-thio-β-D-ribo-hexopyranose [French] [ACD/IUPAC Name]
β-D-ribo-Hexopyranose, 2,6-dideoxy-4-S-methyl-4-thio- [ACD/Index Name]
Part_of: Esperamicin A1
TMR

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

Density: 1.2±0.1 g/cm3
Boiling Point: 349.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.7±6.0 kJ/mol
Flash Point: 164.9±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 45.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.53
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.53
Polar Surface Area: 75 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 143.9±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-005  (Modified Grain method)
    Subcooled liquid VP: 6.92E-005 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):  2.77e+005
       log Kow used: -0.81 (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 :   2.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -10.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6328
   Biowin2 (Non-Linear Model)     :   0.3282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1165  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5759
   Biowin6 (MITI Non-Linear Model):   0.2766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7230
 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):  0.00923 Pa (6.92E-005 mm Hg)
  Log Koa (Koawin est  ): 9.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  0.000439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.0339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2881 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0185 (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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.687E+008  hours   (1.536E+007 days)
    Half-Life from Model Lake : 4.022E+009  hours   (1.676E+008 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       5.05e-005       2.49         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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