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Search term: TYTARGBBJQKLAJ-QKPAOTATSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-9-METHOXYNONYLDEOXYNOJIRIMYCIN | C16H33NO5

N-9-METHOXYNONYLDEOXYNOJIRIMYCIN

  • Molecular FormulaC16H33NO5
  • Average mass319.437 Da
  • Monoisotopic mass319.235870 Da
  • ChemSpider ID440045

  • 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-(9-methoxynonyl)-3,4,5-piperidinetriol [ACD/IUPAC Name]
(2R,3R,4R,5S)-2-(Hydroxyméthyl)-1-(9-méthoxynonyl)-3,4,5-pipéridinetriol [French] [ACD/IUPAC Name]
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-(9-methoxynonyl)-3,4,5-piperidintriol [German] [ACD/IUPAC Name]
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-1-(9-methoxynonyl)-, (2R,3R,4R,5S)- [ACD/Index Name]
615253-61-7 [RN]
N-9-METHOXYNONYLDEOXYNOJIRIMYCIN
(2R,3R,4R,5S)-1-(9-methoxynonyl)-2-methylol-piperidine-3,4,5-triol
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
6A9
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4534211/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3P161BU63E [DBID]
AIDS166368 [DBID]
AIDS-166368 [DBID]
UNII:3P161BU63E [DBID]
UNII-3P161BU63E [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 475.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±6.0 kJ/mol
    Flash Point: 241.1±27.3 °C
    Index of Refraction: 1.518
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): -0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.18
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 1.94
    ACD/KOC (pH 7.4): 50.71
    Polar Surface Area: 93 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 283.0±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  2.924e+004
       log Kow used: 0.61 (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 :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6778
   Biowin2 (Non-Linear Model)     :   0.0625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8696  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8871
   Biowin6 (MITI Non-Linear Model):   0.6003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2531
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 12.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.3990 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   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    :  38.98
      Log Koc:  1.591 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+011  hours   (4.317E+009 days)
    Half-Life from Model Lake :  1.13E+012  hours   (4.709E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00157         1.51         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

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