ChemSpider 2D Image | 4,6-Diamino-3-[(3-amino-3-deoxyhexopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,6-trideoxyhexopyranoside | C18H37N5O9

4,6-Diamino-3-[(3-amino-3-deoxyhexopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,6-trideoxyhexopyranoside

  • Molecular FormulaC18H37N5O9
  • Average mass467.514 Da
  • Monoisotopic mass467.259125 Da
  • ChemSpider ID5295

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

2,6-Diamino-2,3,6-tridésoxyhexopyranoside de 4,6-diamino-3-[(3-amino-3-désoxyhexopyranosyl)oxy]-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
4,6-Diamino-3-[(3-amino-3-deoxyhexopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,6-trideoxyhexopyranoside [ACD/IUPAC Name]
4,6-Diamino-3-[(3-amino-3-desoxyhexopyranosyl)oxy]-2-hydroxycyclohexyl-2,6-diamino-2,3,6-tridesoxyhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside, 4,6-diamino-3-[(3-amino-3-deoxyhexopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,6-trideoxy- [ACD/Index Name]
(1S,3R)-4,6-Diamino-3-[(2,6-diamino-2,3,6-trideoxy-α-L-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-α-D-allopyranoside [ACD/IUPAC Name]
(2R,4S)-4-Amino-2-[(4S,6R)-4,6-diamino-3-((2S,6R)-3-amino-6-aminomethyl-5-hydroxy-tetrahydro-pyran-2-yloxy)-2-hydroxy-cyclohexyloxy]-6-hydroxymethyl-tetrahydro-pyran-3,5-diol
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
1173106-27-8 [RN]
196194-98-6 [RN]
4-Amino-2-[4,6-diamino-3-(2-amino-5-aminomethyl-4-hydroxy-cyclohexyloxy)-2-hydroxy-cyclohexyloxy]-6-hydroxymethyl-tetrahydro-pyran-3,5-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00463364 [DBID]
Lilly 47663 [DBID]
NSC 180514 [DBID]
NSC180514 [DBID]
Prestwick_850 [DBID]
Prestwick0_000544 [DBID]
Prestwick1_000544 [DBID]
SPBio_002508 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 775.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.0 mmHg at 25°C
    Enthalpy of Vaporization: 128.7±6.0 kJ/mol
    Flash Point: 422.8±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 111.7±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 15
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: -3.41
    ACD/LogD (pH 5.5): -10.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -9.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 268 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 92.7±5.0 dyne/cm
    Molar Volume: 305.9±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) =  -5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-021  (Modified Grain method)
    Subcooled liquid VP: 3.29E-018 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: -5.76 (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 :   2.24E-039  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.76  (KowWin est)
  Log Kaw used:  -37.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6983
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6118
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7216
 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):  4.39E-016 Pa (3.29E-018 mm Hg)
  Log Koa (Koawin est  ): 31.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+009 
       Octanol/air (Koa) model:  4.66E+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 = 362.5860 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.239 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: -5.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-039 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.652E+035  hours   (2.355E+034 days)
    Half-Life from Model Lake : 6.165E+036  hours   (2.569E+035 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       3.35e-020       0.708        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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