ChemSpider 2D Image | Aquayamycin | C25H26O10

Aquayamycin

  • Molecular FormulaC25H26O10
  • Average mass486.468 Da
  • Monoisotopic mass486.152588 Da
  • ChemSpider ID66147
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1R)-1,5-Anhydro-2,6-dideoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didesoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol [German] [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didésoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tétrahydroxy-3-méthyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tétraphényl]-D-arabino-hexitol [French] [ACD/IUPAC Name]
Aquayamycin [Wiki]
D-arabino-Hexitol, 1,5-anhydro-2,6-dideoxy-1-C-[(3R,4aR,12bS)-1,2,3,4,4a,7,12,12b-octahydro-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxobenz[a]anthracen-9-yl]-, (1R)- [ACD/Index Name]
26055-63-0 [RN]
9-(2,6-Dideoxy-β-D-arabino-hexopyranosyl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione (3R-(3α,4aα,12bα))-
9-(Tetrahydro-4',5'-dihydroxy-6'-methyl-2'H-pyran-2'-yl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-benz(a)anthracene-1,7,12(2H)-trione
Benz(a)anthracene-1,7,12-(2H)-trione, 3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-9-(tetrahydro-4,5-dihydroxy-6-methyl-2H-pyran-2-yl)-
Benz(a)anthracene-1,7,12(2H)-trione, 9-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-, (3R-(3α,4aα,12bα))-
More...

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

AIDS012577 [DBID]
AIDS-012577 [DBID]
C12412 [DBID]
NSC 184398 [DBID]
NSC184398 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 782.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 268.9±26.4 °C
Index of Refraction: 1.728
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 65.50
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.57
Polar Surface Area: 182 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 99.1±5.0 dyne/cm
Molar Volume: 294.2±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-022  (Modified Grain method)
    Subcooled liquid VP: 4.59E-019 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):  4333
       log Kow used: -0.13 (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:
       Phenols
       Vinyl/Allyl Ketones
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -20.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0706
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7880  (months      )
   Biowin4 (Primary Survey Model) :   2.9077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3253
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9589
 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):  6.12E-017 Pa (4.59E-019 mm Hg)
  Log Koa (Koawin est  ): 20.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+010 
       Octanol/air (Koa) model:  2.93E+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 = 116.0027 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  280
      Log Koc:  2.447 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.496E+018  hours   (3.54E+017 days)
    Half-Life from Model Lake : 9.268E+019  hours   (3.862E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00806         2.08         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0966          1.3e+004     0          
     Persistence Time: 1.14e+003 hr




                    

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