ChemSpider 2D Image | 3-Amino-2,3,6-trideoxy-6-[[(1S)-1-[(3S)-3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl]-3-methylbutyl]amino]-6-oxo-D-ribo-hexonic acid | C20H28N2O8

3-Amino-2,3,6-trideoxy-6-[[(1S)-1-[(3S)-3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl]-3-methylbutyl]amino]-6-oxo-D-ribo-hexonic acid

  • Molecular FormulaC20H28N2O8
  • Average mass424.445 Da
  • Monoisotopic mass424.184570 Da
  • ChemSpider ID170791
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,4S,5S)-3-Amino-4,5-dihydroxy-6-({(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}amino)-6-oxohexanoic acid [ACD/IUPAC Name]
(3S,4S,5S)-3-Amino-4,5-dihydroxy-6-({(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}amino)-6-oxohexansäure [German] [ACD/IUPAC Name]
(3S,4S,5S)-3-ammonio-4,5-dihydroxy-6-({(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}amino)-6-oxohexanoate (non-preferred name)
3-Amino-2,3,6-trideoxy-6-[[(1S)-1-[(3S)-3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl]-3-methylbutyl]amino]-6-oxo-D-ribo-hexonic acid
77674-99-8 [RN]
Acide (3S,4S,5S)-3-amino-4,5-dihydroxy-6-({(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromén-3-yl]-3-méthylbutyl}amino)-6-oxohexanoïque [French] [ACD/IUPAC Name]
(3S,4S,5S)-3-AMINO-4,5-DIHYDROXY-5-{[(1S)-1-[(3S)-8-HYDROXY-1-OXO-3,4-DIHYDRO-2-BENZOPYRAN-3-YL]-3-METHYLBUTYL]CARBAMOYL}PENTANOIC ACID
(3S,4S,5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-6-oxohexanoic acid
(3S,4S,5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-[(3S)-8-hydroxy-1-oxoisochroman-3-yl]-3-methylbutyl]amino]-6-oxohexanoic acid
(3S,4S,5S)-3-Azaniumyl-4,5-dihydroxy-6-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-6-oxohexanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4338357 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 830.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.5±3.0 kJ/mol
Flash Point: 456.0±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 307.2±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-022  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  3734
       log Kow used: 0.40 (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
       Esters-acid
       Phenols-acid
       Salicylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.669E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -20.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6443
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0377  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3287  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.0729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1547
 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):  1.97E-016 Pa (1.48E-018 mm Hg)
  Log Koa (Koawin est  ): 21.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+010 
       Octanol/air (Koa) model:  4.85E+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 = 191.9369 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.879E+019  hours   (1.616E+018 days)
    Half-Life from Model Lake : 4.231E+020  hours   (1.763E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00128         1.34         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 585 hr




                    

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