ChemSpider 2D Image | (3S)-6-Hydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-8-tetraphenyl 6-deoxy-alpha-L-mannopyranoside | C25H24O9

(3S)-6-Hydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-8-tetraphenyl 6-deoxy-α-L-mannopyranoside

  • Molecular FormulaC25H24O9
  • Average mass468.453 Da
  • Monoisotopic mass468.142029 Da
  • ChemSpider ID116632

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-6-Hydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-8-tetraphenyl 6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
(3S)-6-Hydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-8-tetraphenyl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-α-L-mannopyranoside de (3S)-6-hydroxy-3-méthyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-8-tétraphényle [French] [ACD/IUPAC Name]
Benz[a]anthracene-1,7,12(2H)-trione, 8-[(6-deoxy-α-L-mannopyranosyl)oxy]-3,4-dihydro-6-hydroxy-3-methyl-, (3S)- [ACD/Index Name]
(3S)-6-HYDROXY-3-METHYL-8-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}-1,2,3,4,7,12-HEXAHYDROTETRAPHENE-1,7,12-TRIONE
(3S)-6-HYDROXY-3-METHYL-8-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}-3,4-DIHYDRO-2H-TETRAPHENE-1,7,12-TRIONE
137109-48-9 [RN]
Atramycin A
Benz(a)anthracene-1,7,12(2H)-trione, 8-((6-deoxy-α-L-mannopyranosyl)oxy)-3,4-dihydro-6-hydroxy-3-methyl-, (S)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 793.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.0±3.0 kJ/mol
Flash Point: 274.8±26.4 °C
Index of Refraction: 1.676
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 22.85
ACD/KOC (pH 5.5): 214.51
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.14
Polar Surface Area: 151 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 75.3±3.0 dyne/cm
Molar Volume: 309.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-021  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  2.123
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.852E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -21.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9762
   Biowin2 (Non-Linear Model)     :   0.2068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4884
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4858
 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):  4.37E-016 Pa (3.28E-018 mm Hg)
  Log Koa (Koawin est  ): 24.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+009 
       Octanol/air (Koa) model:  6.03E+011 
   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 = 103.5877 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 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    :  54.95
      Log Koc:  1.740 

 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 = 0.443 (BCF = 2.773)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.344E+020  hours   (1.393E+019 days)
    Half-Life from Model Lake : 3.648E+021  hours   (1.52E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.97e-005       2.48         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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