ChemSpider 2D Image | MFCD00869959 | C20H22O9

MFCD00869959

  • Molecular FormulaC20H22O9
  • Average mass406.383 Da
  • Monoisotopic mass406.126373 Da
  • ChemSpider ID158053

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(S)-NAPROXEN ACYL-β-D-GLUCURONIDE
1-O-[(2S)-2-(6-Methoxy-2-naphthyl)propanoyl]-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-[(2S)-2-(6-Methoxy-2-naphthyl)propanoyl]-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
41945-43-1 [RN]
Acide 1-O-[(2S)-2-(6-méthoxy-2-naphtyl)propanoyl]-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
MFCD00869959
β-D-Glucopyranuronic acid, 1-O-[(2S)-2-(6-methoxy-2-naphthalenyl)-1-oxopropyl]- [ACD/Index Name]
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(((S)-2-(6-methoxynaphthalen-2-yl)propanoyl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy}oxane-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8167705 [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: 642.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 227.6±25.0 °C
Index of Refraction: 1.652
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 273.5±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-017  (Modified Grain method)
    Subcooled liquid VP: 8.01E-015 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):  1320
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9857e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.791E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -19.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1164
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1442  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2631  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8107
   Biowin6 (MITI Non-Linear Model):   0.2645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8979
 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):  1.07E-012 Pa (8.01E-015 mm Hg)
  Log Koa (Koawin est  ): 20.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+006 
       Octanol/air (Koa) model:  9.77E+007 
   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 = 180.2881 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 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 :  2.771E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.946  days   
  Kb Half-Life at pH 7:     289.456  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+018  hours   (1.157E+017 days)
    Half-Life from Model Lake :  3.03E+019  hours   (1.262E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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-006       1.42         1000       
   Water     35.8            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr

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