ChemSpider 2D Image | 4-[2-Hydroxy-3-(isopropylamino)propoxy]-1-naphthyl beta-D-glucopyranosiduronic acid | C22H29NO9

4-[2-Hydroxy-3-(isopropylamino)propoxy]-1-naphthyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC22H29NO9
  • Average mass451.467 Da
  • Monoisotopic mass451.184235 Da
  • ChemSpider ID111463

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

4-[2-Hydroxy-3-(isopropylamino)propoxy]-1-naphthyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[2-Hydroxy-3-(isopropylamino)propoxy]-1-naphthyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
94731-13-2 [RN]
Acide β-D-glucopyranosiduronique de 4-[2-hydroxy-3-(isopropylamino)propoxy]-1-naphtyle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-1-naphthalenyl [ACD/Index Name]
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-[2-hydroxy-3-(isopropylamino)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}naphthalen-1-yl)oxy]oxane-2-carboxylic acid
4-[2-Hydroxy-3-(isopropylamino)propoxy]-1-naphthylhexopyranosiduronicacid
4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-1-naphthalenyl β-D-glucopyranosiduronic acid
4-Hopg
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 766.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 117.0±3.0 kJ/mol
    Flash Point: 417.1±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): -2.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 158 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 71.1±3.0 dyne/cm
    Molar Volume: 317.9±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) =  -2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-021  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  3942
       log Kow used: -2.93 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.93  (KowWin est)
  Log Kaw used:  -23.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3105
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1055  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2875  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7298
   Biowin6 (MITI Non-Linear Model):   0.0886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0158
 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):  4.87E-016 Pa (3.65E-018 mm Hg)
  Log Koa (Koawin est  ): 20.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+009 
       Octanol/air (Koa) model:  3.81E+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 = 360.8891 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.339 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    :  12.84
      Log Koc:  1.108 

 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: -2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.725E+021  hours   (2.802E+020 days)
    Half-Life from Model Lake : 7.336E+022  hours   (3.057E+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       3.06e-006       0.711        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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