ChemSpider 2D Image | N'-{(E)-[4-(beta-D-Glucopyranosyloxy)phenyl]methylene}-2-hydroxybenzohydrazide | C20H22N2O8

N'-{(E)-[4-(β-D-Glucopyranosyloxy)phenyl]methylene}-2-hydroxybenzohydrazide

  • Molecular FormulaC20H22N2O8
  • Average mass418.397 Da
  • Monoisotopic mass418.137604 Da
  • ChemSpider ID7874855

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Benzoic acid, 2-hydroxy-, 2-[(1E)-[4-(β-D-glucopyranosyloxy)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(β-D-Glucopyranosyloxy)phenyl]methylen}-2-hydroxybenzohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(β-D-Glucopyranosyloxy)phenyl]methylene}-2-hydroxybenzohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(β-D-Glucopyranosyloxy)phényl]méthylène}-2-hydroxybenzohydrazide [French] [ACD/IUPAC Name]
2-Hydroxy-benzoic acid [4-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzylidene]-hydrazide
N-((1E)-2-{4-[(2S,4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)]phenyl}-1-azavinyl)(2-hydroxyphenyl)carboxamide
N'-{(E)-[4-(β-D-glucopyranosyloxy)phenyl]methylidene}-2-hydroxybenzohydrazide

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

A2495/0106108 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.34
ACD/KOC (pH 5.5): 63.95
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 53.63
Polar Surface Area: 161 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 274.9±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-021  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  2815
       log Kow used: 0.59 (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
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.918E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -21.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0836
   Biowin2 (Non-Linear Model)     :   0.7801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9040  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5405
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8615
 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):  7.68E-016 Pa (5.76E-018 mm Hg)
  Log Koa (Koawin est  ): 21.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+009 
       Octanol/air (Koa) model:  1.74E+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 = 125.8740 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  136.4
      Log Koc:  2.135 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.937E+019  hours   (3.724E+018 days)
    Half-Life from Model Lake :  9.75E+020  hours   (4.062E+019 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       0.00011         2.04         1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

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