ChemSpider 2D Image | MFCD03094680 | C14H17NO8

MFCD03094680

  • Molecular FormulaC14H17NO8
  • Average mass327.287 Da
  • Monoisotopic mass327.095428 Da
  • ChemSpider ID75744

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

16110-10-4 [RN]
4-[(E)-(1-Hydroxyethyliden)amino]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
4-[(E)-(1-Hydroxyethylidene)amino]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-Acetamidophenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-Acetamidophenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acetamide, N-[4-(β-D-glucopyranuronosyloxy)phenyl]- [ACD/Index Name]
Acetaminophen glucuronide
acetaminophen O-β-D-glucosiduronic acid
Acide β-D-glucopyranosiduronique de 4-[(E)-(1-hydroxyéthylidène)amino]phényle [French] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 4-acétamidophényle [French] [ACD/IUPAC Name]
More...

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

46644 [DBID]
8BE7G9R76X [DBID]
CHEBI:32636 [DBID]
UNII:8BE7G9R76X [DBID]
UNII-8BE7G9R76X [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 697.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 375.6±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.93
ACD/LogD (pH 5.5): -4.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 92.3±3.0 dyne/cm
Molar Volume: 203.3±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-016  (Modified Grain method)
    Subcooled liquid VP: 3.03E-014 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):  9.468e+004
       log Kow used: -1.23 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.685E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -22.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1353
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1994  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4223  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8219
   Biowin6 (MITI Non-Linear Model):   0.3054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5100
 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):  4.04E-012 Pa (3.03E-014 mm Hg)
  Log Koa (Koawin est  ): 21.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E+005 
       Octanol/air (Koa) model:  2.47E+008 
   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 =  62.7593 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 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]:
    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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.407E+020  hours   (3.086E+019 days)
    Half-Life from Model Lake :  8.08E+021  hours   (3.367E+020 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       1.68e-009       4.09         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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