ChemSpider 2D Image | Ethyl 3,6-anhydro-5-C-[2-(4-ethoxyphenyl)hydrazino]-L-gulonate | C16H24N2O7

Ethyl 3,6-anhydro-5-C-[2-(4-ethoxyphenyl)hydrazino]-L-gulonate

  • Molecular FormulaC16H24N2O7
  • Average mass356.371 Da
  • Monoisotopic mass356.158356 Da
  • ChemSpider ID166829

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3,6-Anhydro-5-C-[2-(4-éthoxyphényl)hydrazino]-L-gulonate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,6-anhydro-5-C-[2-(4-ethoxyphenyl)hydrazino]-L-gulonate [ACD/IUPAC Name]
Ethyl-3,6-anhydro-5-C-[2-(4-ethoxyphenyl)hydrazino]-L-gulonat [German] [ACD/IUPAC Name]
L-Gulonic acid, 3,6-anhydro-5-C-[2-(4-ethoxyphenyl)hydrazinyl]-, ethyl ester [ACD/Index Name]
1-O-ethyl-D-glucofuranouronic acid para-ethoxyphenylhydrazide
78608-65-8 [RN]
D-Glucofuranosiduronic acid, ethyl, 2-(4-ethoxyphenyl)hydrazide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 461.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 233.0±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 85.70
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.54
ACD/KOC (pH 7.4): 102.66
Polar Surface Area: 130 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 260.0±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-011 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):  6777
       log Kow used: -0.09 (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:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -14.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6701
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3357
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1642
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.28E-009 Pa (2.46E-011 mm Hg)
  Log Koa (Koawin est  ): 14.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  915 
       Octanol/air (Koa) model:  178 
   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 = 156.3693 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.398E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.862  days   
  Kb Half-Life at pH 7:     148.622  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.034E+013  hours   (1.681E+012 days)
    Half-Life from Model Lake : 4.401E+014  hours   (1.834E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.91e-005       1.64         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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