ChemSpider 2D Image | Ptelatoside B | C20H28O10

Ptelatoside B

  • Molecular FormulaC20H28O10
  • Average mass428.430 Da
  • Monoisotopic mass428.168243 Da
  • ChemSpider ID115197
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

2-O-(6-Désoxy-α-L-mannopyranosyl)-β-D-glucopyranoside de 4-vinylphényle [French] [ACD/IUPAC Name]
4-Vinylphenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside [ACD/IUPAC Name]
4-Vinylphenyl-2-O-(6-desoxy-α-L-mannopyranosyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
90852-99-6 [RN]
Ptelatoside B
β-D-Glucopyranoside, 4-ethenylphenyl 2-O-(6-deoxy-α-L-mannopyranosyl)- [ACD/Index Name]
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-(4-ETHENYLPHENOXY)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL
[90852-99-6]
MFCD20261064

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

Density: 1.5±0.1 g/cm3
Boiling Point: 696.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 374.9±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.98
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.98
Polar Surface Area: 158 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 291.0±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-018  (Modified Grain method)
    Subcooled liquid VP: 1.04E-015 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):  8348
       log Kow used: -0.72 (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 :   7.42E-022  atm-m3/mole
   Group Method:   5.48E-037  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -19.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5858
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1281  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8297
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7776
 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):  1.39E-013 Pa (1.04E-015 mm Hg)
  Log Koa (Koawin est  ): 18.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+007 
       Octanol/air (Koa) model:  1.54E+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 = 170.7384 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.633E+018  hours   (6.805E+016 days)
    Half-Life from Model Lake : 1.782E+019  hours   (7.424E+017 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       2.85e-005       1.35         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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