ChemSpider 2D Image | (2S,3R,4S,6R)-4,6-Diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3,6-dideoxy-alpha-D-glucopyranoside | C18H37N5O8

(2S,3R,4S,6R)-4,6-Diamino-3-[(2,6-diamino-2,3,6-trideoxy-α-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3,6-dideoxy-α-D-glucopyranoside

  • Molecular FormulaC18H37N5O8
  • Average mass451.515 Da
  • Monoisotopic mass451.264221 Da
  • ChemSpider ID8609382

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(2S,3R,4S,6R)-4,6-Diamino-3-[(2,6-diamino-2,3,6-trideoxy-α-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3,6-dideoxy-α-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4S,6R)-4,6-Diamino-3-[(2,6-diamino-2,3,6-tridesoxy-α-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl-3-amino-3,6-didesoxy-α-D-glucopyranosid [German] [ACD/IUPAC Name]
3-Amino-3,6-didésoxy-α-D-glucopyranoside de (2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-tridésoxy-α-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, (2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-trideoxy-α-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3,6-dideoxy- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 726.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.1±6.0 kJ/mol
Flash Point: 393.0±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 14
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.90
ACD/LogD (pH 5.5): -10.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 83.2±5.0 dyne/cm
Molar Volume: 308.7±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) =  -4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-019  (Modified Grain method)
    Subcooled liquid VP: 1.06E-016 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):  1e+006
       log Kow used: -4.41 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-038  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.139E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.41  (KowWin est)
  Log Kaw used:  -35.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5472
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8915  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4833
 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):  1.41E-014 Pa (1.06E-016 mm Hg)
  Log Koa (Koawin est  ): 31.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+008 
       Octanol/air (Koa) model:  3.81E+018 
   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 = 355.2446 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.678 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    :  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: -4.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-038 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+034  hours   (8.456E+032 days)
    Half-Life from Model Lake : 2.214E+035  hours   (9.225E+033 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       2.52e-020       0.723        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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