ChemSpider 2D Image | Nafenopin glucuronide | C26H30O9

Nafenopin glucuronide

  • Molecular FormulaC26H30O9
  • Average mass486.511 Da
  • Monoisotopic mass486.188995 Da
  • ChemSpider ID391550

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-O-{2-Methyl-2-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy]propanoyl}-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-{2-Methyl-2-[4-(1,2,3,4-tetrahydro-1-naphthalinyl)phenoxy]propanoyl}-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-{2-méthyl-2-[4-(1,2,3,4-tétrahydro-1-naphtalényl)phénoxy]propanoyl}-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
Nafenopin glucuronide
β-D-Glucopyranuronic acid, 1-[2-methyl-2-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy]propanoate] [ACD/Index Name]

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

C11608 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 684.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 229.2±25.0 °C
Index of Refraction: 1.636
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 344.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-019  (Modified Grain method)
    Subcooled liquid VP: 8.18E-017 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):  11.67
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5481.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.595E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -18.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9489
   Biowin2 (Non-Linear Model)     :   0.9188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6402
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0110
 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):  1.09E-014 Pa (8.18E-017 mm Hg)
  Log Koa (Koawin est  ): 21.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+008 
       Octanol/air (Koa) model:  9.71E+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 = 104.9848 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 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    :  27.11
      Log Koc:  1.433 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.218E-002  L/mol-sec
  Kb Half-Life at pH 8:     153.738  days   
  Kb Half-Life at pH 7:       4.209  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.563E+017  hours   (1.901E+016 days)
    Half-Life from Model Lake : 4.978E+018  hours   (2.074E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000511        2.45         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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