ChemSpider 2D Image | (1S)-1,5-Anhydro-2,6-dideoxy-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydro-2-tetracenyl)-D-arabino-hexitol | C25H22O8

(1S)-1,5-Anhydro-2,6-dideoxy-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydro-2-tetracenyl)-D-arabino-hexitol

  • Molecular FormulaC25H22O8
  • Average mass450.437 Da
  • Monoisotopic mass450.131470 Da
  • ChemSpider ID114421

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-2,6-dideoxy-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydro-2-tetracenyl)-D-arabino-hexitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-2,6-didesoxy-1-(1,6,10-trihydroxy-8-methyl-5,12-dioxo-5,12-dihydro-2-tetracenyl)-D-arabino-hexitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-2,6-didésoxy-1-(1,6,10-trihydroxy-8-méthyl-5,12-dioxo-5,12-dihydro-2-tétracényl)-D-arabino-hexitol [French] [ACD/IUPAC Name]
D-arabino-Hexitol, 1,5-anhydro-2,6-dideoxy-1-C-(5,12-dihydro-1,6,10-trihydroxy-8-methyl-5,12-dioxo-2-naphthacenyl)-, (1S)- [ACD/Index Name]
1,4,6-Trihydroxy-10-(4,5-dihydroxy-6-methyltetrahydropyran-2-yl)-8-methyl-5,12-tetracendione
105997-04-4 [RN]
Galtamycinone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 709.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 246.4±26.4 °C
Index of Refraction: 1.743
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 365.52
ACD/KOC (pH 5.5): 2152.71
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 7.85
ACD/KOC (pH 7.4): 46.22
Polar Surface Area: 145 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 83.3±3.0 dyne/cm
Molar Volume: 291.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-021  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  0.1684
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.898 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -22.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9190
   Biowin2 (Non-Linear Model)     :   0.1011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5943
 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):  1.1E-015 Pa (8.26E-018 mm Hg)
  Log Koa (Koawin est  ): 26.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+009 
       Octanol/air (Koa) model:  3.3E+013 
   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 = 242.1875 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 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    :  131
      Log Koc:  2.117 

 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 = 1.538 (BCF = 34.53)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.828E+020  hours   (2.845E+019 days)
    Half-Life from Model Lake : 7.448E+021  hours   (3.103E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       3.43e-006       1.06         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement