ChemSpider 2D Image | 4-Aminophenyl b-D-lactopyranoside | C18H27NO11

4-Aminophenyl b-D-lactopyranoside

  • Molecular FormulaC18H27NO11
  • Average mass433.407 Da
  • Monoisotopic mass433.158417 Da
  • ChemSpider ID163691

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

17691-02-0 [RN]
4-Aminophenyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
4-Aminophenyl b-D-lactopyranoside
4-Aminophenyl-4-O-β-D-galactopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4-O-β-D-Galactopyranosyl-β-D-glucopyranoside de 4-aminophényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-aminophenyl 4-O-β-D-galactopyranosyl- [ACD/Index Name]
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-(4-AMINOPHENOXY)-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
[17691-02-0] [RN]
4-Aminophenyl β-D-lactopyranoside
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 774.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.3±3.0 kJ/mol
    Flash Point: 422.3±32.9 °C
    Index of Refraction: 1.675
    Molar Refractivity: 99.3±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 9
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: -3.16
    ACD/LogD (pH 5.5): -2.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 205 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 99.0±5.0 dyne/cm
    Molar Volume: 264.3±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) =  -3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-021  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  1e+006
       log Kow used: -3.65 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-026  atm-m3/mole
   Group Method:   4.20E-045  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.040E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.65  (KowWin est)
  Log Kaw used:  -24.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5084
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1421  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0681  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8488
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9586
 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):  8.77E-016 Pa (6.58E-018 mm Hg)
  Log Koa (Koawin est  ): 20.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+009 
       Octanol/air (Koa) model:  7.19E+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 = 224.6777 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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]:
    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: -3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.518E+022  hours   (2.716E+021 days)
    Half-Life from Model Lake : 7.111E+023  hours   (2.963E+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       1.36e-007       1.14         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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