ChemSpider 2D Image | NNDNJ | C15H31NO4

NNDNJ

  • Molecular FormulaC15H31NO4
  • Average mass289.411 Da
  • Monoisotopic mass289.225311 Da
  • ChemSpider ID438794

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonyl-3,4,5-piperidinetriol [ACD/IUPAC Name]
(2R,3R,4R,5S)-2-(Hydroxyméthyl)-1-nonyl-3,4,5-pipéridinetriol [French] [ACD/IUPAC Name]
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonyl-3,4,5-piperidintriol [German] [ACD/IUPAC Name]
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
(5S,2R,3R,4R)-2-(Hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-1-nonyl-, (2R,3R,4R,5S)- [ACD/Index Name]
81117-35-3 [RN]
MFCD00905846
NNDNJ
NN-DNJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS163515 [DBID]
AIDS-163515 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A hydroxypiperidine that is deoxynojirimycin (duvoglustat) in which the amino hydrogen is replaced by a nonyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76399, CHEBI:76399

    • Bio Activity:

      Enzymes Tocris Bioscience 3691
      Glucosidase inhibitor Tocris Bioscience 3691
      Glucosidase inhibitor (IC50 values are 0.42 and 8.4 ?M for acid ?-glucosidase and ?-1,6-glucosidase respectively). Inhibits liver glycogen breakdown in vivo. Also acts as a chemical chaperone; chapero nes ?-Glu folding at neutral p.H. allowing the stabilized enzyme to transit from the endoplasmic reticulum to the golgi, enabling proper trafficking to the lysosome. Tocris Bioscience 3691
      Glucosidase inhibitor (IC50 values are 0.42 and 8.4 ?M for acid ?-glucosidase and ?-1,6-glucosidase respectively). Inhibits liver glycogen breakdown in vivo. Also acts as a chemical chaperone; chaperones ?-Glu folding at neutral p.H. allowing the stabilized enzyme to transit from the endoplasmic reticulum to the golgi, enabling proper trafficking to the lysosome. Tocris Bioscience 3691
      Glucosidase inhibitor (IC50 values are 0.42 and 8.4 muM for acid alpha-glucosidase and alpha-1,6-glucosidase respectively). Inhibits liver glycogen breakdown in vivo. Also acts as a chemical chaperone; chaperones beta-Glu folding at neutral p.H. allowing the stabilized enzyme to transit from the endoplasmic reticulum to the golgi, enabling proper trafficking to the lysosome. Tocris Bioscience 3691
      Glycosylases Tocris Bioscience 3691

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

Density: 1.1±0.1 g/cm3
Boiling Point: 451.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.0±6.0 kJ/mol
Flash Point: 224.5±27.4 °C
Index of Refraction: 1.522
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 21.60
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 52.47
ACD/KOC (pH 7.4): 533.15
Polar Surface Area: 84 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 260.2±3.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 9.88E-010 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):  9727
       log Kow used: 1.37 (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 :   8.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -10.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1479
   Biowin2 (Non-Linear Model)     :   0.9522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2430  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9290  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9255
   Biowin6 (MITI Non-Linear Model):   0.7213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1667
 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):  1.32E-007 Pa (9.88E-010 mm Hg)
  Log Koa (Koawin est  ): 11.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.8 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8568 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.6
      Log Koc:  2.323 

 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 = 0.355 (BCF = 2.267)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+009  hours   (4.809E+007 days)
    Half-Life from Model Lake : 1.259E+010  hours   (5.246E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.018           1.61         1000       
   Water     31.5            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 602 hr

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