ChemSpider 2D Image | 1-(2-Allyl-4-hydroxyphenoxy)-3-(isopropylamino)-2-propanyl beta-D-glucopyranosiduronic acid | C21H31NO9

1-(2-Allyl-4-hydroxyphenoxy)-3-(isopropylamino)-2-propanyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H31NO9
  • Average mass441.472 Da
  • Monoisotopic mass441.199890 Da
  • ChemSpider ID114926
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

1-(2-Allyl-4-hydroxyphenoxy)-3-(isopropylamino)-2-propanyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
1-(2-Allyl-4-hydroxyphenoxy)-3-(isopropylamino)-2-propanyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 1-(2-allyl-4-hydroxyphénoxy)-3-(isopropylamino)-2-propanyle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, 2-[4-hydroxy-2-(2-propen-1-yl)phenoxy]-1-[[(1-methylethyl)amino]methyl]ethyl [ACD/Index Name]
4-Hoag
4-Hydroxyalprenolol glucuronide
70359-54-5 [RN]
p-Hydroxyalprenolol glucuronide
β-D-Glucopyranosiduronic acid, 2-(4-hydroxy-2-(2-propenyl)phenoxy)-1-(((1-methylethyl)amino)methyl)ethyl

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

Density: 1.4±0.1 g/cm3
Boiling Point: 704.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 380.0±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 324.7±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-020  (Modified Grain method)
    Subcooled liquid VP: 1.03E-016 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):  1330
       log Kow used: -1.62 (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
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -24.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8477
   Biowin2 (Non-Linear Model)     :   0.2178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9986  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4070
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4724
 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):  1.37E-014 Pa (1.03E-016 mm Hg)
  Log Koa (Koawin est  ): 22.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+008 
       Octanol/air (Koa) model:  1.86E+010 
   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 = 267.3883 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.801 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+023  hours   (6.622E+021 days)
    Half-Life from Model Lake : 1.734E+024  hours   (7.224E+022 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       4.34e-009       0.921        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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