ChemSpider 2D Image | 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE | C17H23NO11S

4-NITROPHENYL-(6-S-α-D-XYLOPYRANOSYL)-β-D-GLUCOPYRANOSIDE

  • Molecular FormulaC17H23NO11S
  • Average mass449.430 Da
  • Monoisotopic mass449.099182 Da
  • ChemSpider ID4810311

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

4-Nitrophenyl 6-thio-6-S-α-D-xylopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
4-NITROPHENYL-(6-S-α-D-XYLOPYRANOSYL)-β-D-GLUCOPYRANOSIDE
4-Nitrophenyl-6-thio-6-S-α-D-xylopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-Thio-6-S-α-D-xylopyranosyl-β-D-glucopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-nitrophenyl 6-thio-6-S-α-D-xylopyranosyl- [ACD/Index Name]
(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}methyl)oxane-3,4,5-triol
XTG

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 763.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 415.5±32.9 °C
Index of Refraction: 1.692
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.28
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.28
Polar Surface Area: 220 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 99.3±5.0 dyne/cm
Molar Volume: 266.0±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) =  -3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-020  (Modified Grain method)
    Subcooled liquid VP: 3.56E-017 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):  8.695e+005
       log Kow used: -3.69 (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 :   7.82E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.618E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.69  (KowWin est)
  Log Kaw used:  -22.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9208  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9253  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5665
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9614
 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):  4.75E-015 Pa (3.56E-017 mm Hg)
  Log Koa (Koawin est  ): 18.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E+008 
       Octanol/air (Koa) model:  1.57E+006 
   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 = 223.0043 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  21.06
      Log Koc:  1.323 

 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: -3.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+021  hours   (6.613E+019 days)
    Half-Life from Model Lake : 1.732E+022  hours   (7.215E+020 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       9.89e-007       1.15         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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