ChemSpider 2D Image | N'-[(1E,2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexylidene]isonicotinohydrazide | C18H27N3O11

N'-[(1E,2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexylidene]isonicotinohydrazide

  • Molecular FormulaC18H27N3O11
  • Average mass461.421 Da
  • Monoisotopic mass461.164551 Da
  • ChemSpider ID7851756

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

N'-[(1E,2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexyliden]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(1E,2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexylidene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(1E,2S,3R,4R,5R)-2,3,5,6-Tétrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}hexylidène]isonicotinohydrazide [French] [ACD/IUPAC Name]
1-Isonicotinyl-2-lactosylhydrazine
25197-87-9 [RN]
4-Pyridinecarboxylic acid hydrazide hydazone with 4-O-β-D-galactopyranosyl-D-glucose

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 100.0±0.5 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -3.14
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 235 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 75.2±7.0 dyne/cm
Molar Volume: 267.7±7.0 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) =  -5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-024  (Modified Grain method)
    Subcooled liquid VP: 9.63E-021 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: -5.68 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.68  (KowWin est)
  Log Kaw used:  -27.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9484
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2277  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5385
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0630
 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):  1.28E-018 Pa (9.63E-021 mm Hg)
  Log Koa (Koawin est  ): 21.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+012 
       Octanol/air (Koa) model:  1.04E+009 
   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 = 123.5616 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 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    :  87.26
      Log Koc:  1.941 

 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: -5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+026  hours   (4.331E+024 days)
    Half-Life from Model Lake : 1.134E+027  hours   (4.725E+025 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       7.76e-008       2.08         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


Advertisement