ChemSpider 2D Image | [8-(Methyldisulfanyl)-1-naphthyl]methyl (6R)-6-[(1R)-2-amino-1-hydroxyethyl]-2,6-anhydro-3-deoxy-L-ribo-hexonate | C20H25NO6S2

[8-(Methyldisulfanyl)-1-naphthyl]methyl (6R)-6-[(1R)-2-amino-1-hydroxyethyl]-2,6-anhydro-3-deoxy-L-ribo-hexonate

  • Molecular FormulaC20H25NO6S2
  • Average mass439.546 Da
  • Monoisotopic mass439.112335 Da
  • ChemSpider ID169346
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(6R)-6-[(1R)-2-Amino-1-hydroxyéthyl]-2,6-anhydro-3-désoxy-L-ribo-hexonate de [8-(méthyldisulfanyl)-1-naphtyl]méthyle [French] [ACD/IUPAC Name]
[8-(Methyldisulfanyl)-1-naphthyl]methyl (6R)-6-[(1R)-2-amino-1-hydroxyethyl]-2,6-anhydro-3-deoxy-L-ribo-hexonate [ACD/IUPAC Name]
[8-(Methyldisulfanyl)-1-naphthyl]methyl-(6R)-6-[(1R)-2-amino-1-hydroxyethyl]-2,6-anhydro-3-desoxy-L-ribo-hexonat [German] [ACD/IUPAC Name]
D-glycero-D-talo-Octonic acid, 8-amino-2,6-anhydro-3,8-dideoxy-, [8-(methyldithio)-1-naphthalenyl]methyl ester [ACD/Index Name]
(8-(Methyldithio)-1-naphthyl)methyl-8-amino-2,6-anhydro-3,8-dideoxyoctonate
(8-(METHYLDITHIO)-NAPHTHALEN-1-YL)METHYL-8-AMINO-2,6-ANHYDRO-3,8-DIDEOXYOCTONATE
(9-(Methyldithio)-1-naphthyl)methyl-8-amino-2,6-anhydro-3,8-dideoxy-D-glycero-D-talo-octonate
118715-08-5 [RN]
Mnmaao

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

Density: 1.4±0.1 g/cm3
Boiling Point: 683.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 367.3±31.5 °C
Index of Refraction: 1.692
Molar Refractivity: 116.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.55
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 15.32
Polar Surface Area: 173 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 303.8±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-018  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  1770
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69981 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -18.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9951
   Biowin2 (Non-Linear Model)     :   0.8677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3287
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5647
 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):  2.65E-013 Pa (1.99E-015 mm Hg)
  Log Koa (Koawin est  ): 19.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+007 
       Octanol/air (Koa) model:  1.5E+007 
   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 = 389.0892 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.793 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  203.2
      Log Koc:  2.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.006E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.025  days   
  Kb Half-Life at pH 7:     200.254  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.449 (BCF = 0.3555)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+017  hours   (8.625E+015 days)
    Half-Life from Model Lake : 2.258E+018  hours   (9.409E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000109        0.66         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr




                    

Click to predict properties on the Chemicalize site






Advertisement