ChemSpider 2D Image | 1-{[2-(1-Hydroxyethyl)-1-benzofuran-7-yl]oxy}-3-(isopropylamino)-2-propanyl beta-D-glucopyranosiduronic acid | C22H31NO10

1-{[2-(1-Hydroxyethyl)-1-benzofuran-7-yl]oxy}-3-(isopropylamino)-2-propanyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC22H31NO10
  • Average mass469.482 Da
  • Monoisotopic mass469.194794 Da
  • ChemSpider ID168708

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

1-{[2-(1-Hydroxyethyl)-1-benzofuran-7-yl]oxy}-3-(isopropylamino)-2-propanyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
1-{[2-(1-Hydroxyethyl)-1-benzofuran-7-yl]oxy}-3-(isopropylamino)-2-propanyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 1-{[2-(1-hydroxyéthyl)-1-benzofuran-7-yl]oxy}-3-(isopropylamino)-2-propanyle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, 2-[[2-(1-hydroxyethyl)-7-benzofuranyl]oxy]-1-[[(1-methylethyl)amino]methyl]ethyl [ACD/Index Name]
2-(1-Hydroxyethyl)-7-(2-hydroxy-3-isopropylaminopropoxy)benzofuran glucuronide
2-MIG
72142-73-5 [RN]
β-D-Glucopyranosiduronic acid, 2-((2-(1-hydroxyethyl)-7-benzofuranyl)oxy)-1-(((1-methylethyl)amino)methyl)ethyl

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

Density: 1.4±0.1 g/cm3
Boiling Point: 727.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 394.0±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 329.6±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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-021  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  1280
       log Kow used: -2.49 (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:
       Aliphatic Amines-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.288E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -22.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8227
   Biowin2 (Non-Linear Model)     :   0.1146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1151  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4566
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7249
 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):  6.68E-016 Pa (5.01E-018 mm Hg)
  Log Koa (Koawin est  ): 20.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E+009 
       Octanol/air (Koa) model:  7.24E+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 = 370.1384 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.806 Min
   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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.734E+021  hours   (1.972E+020 days)
    Half-Life from Model Lake : 5.164E+022  hours   (2.152E+021 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       3.21e-006       0.694        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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