ChemSpider 2D Image | 1,5-Anhydro-2,3,6-trideoxy-1-[(3aR,5R,11bR)-6,11-dihydroxy-5-methyl-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-3-(dimethylamino)-D-erythro-hexitol | C24H27NO9

1,5-Anhydro-2,3,6-trideoxy-1-[(3aR,5R,11bR)-6,11-dihydroxy-5-methyl-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-3-(dimethylamino)-D-erythro-hexitol

  • Molecular FormulaC24H27NO9
  • Average mass473.473 Da
  • Monoisotopic mass473.168579 Da
  • ChemSpider ID2343070

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

1,5-Anhydro-2,3,6-trideoxy-1-[(3aR,5R,11bR)-6,11-dihydroxy-5-methyl-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-3-(dimethylamino)-D-erythro-hexitol [ACD/IUPAC Name]
1,5-Anhydro-2,3,6-tridesoxy-1-[(3aR,5R,11bR)-6,11-dihydroxy-5-methyl-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-3-(dimethylamino)-D-erythro-hexitol [German] [ACD/IUPAC Name]
1,5-Anhydro-2,3,6-tridésoxy-1-[(3aR,5R,11bR)-6,11-dihydroxy-5-méthyl-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromén-8-yl]-3-(diméthylamino)-D-érythro-hexitol [French] [ACD/IUPAC Name]
D-erythro-Hexitol, 1,5-anhydro-2,3,6-trideoxy-3-(dimethylamino)-1-C-[(3aR,5R,11bR)-3,3a,5,7,10,11b-hexahydro-6,11-dihydroxy-5-methyl-2,7,10-trioxo-2H-furo[3,2-b]naphtho[2,3-d]pyran-8-yl]- [ACD/Index Name]
2H-Furo(3,2-b)naphtho(2,3-d)pyran-2,6,11-trione, 3,3a,5,11b-tetrahydro-7,10-dihydroxy-5-methyl-8-(2,3,6-trideoxy-3-(dimethylamino)-D-arabino-hexopyranosyl)-, (3aR-(3aα,5α,11bα))-
6-Hydroxymedermycin
97413-41-7 [RN]
Mederrhodin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 700.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 377.5±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 311.0±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-019  (Modified Grain method)
    Subcooled liquid VP: 3.2E-016 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):  8.973e+004
       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
       Esters
       Phenols
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.993E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -24.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2003
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2487  (months      )
   Biowin4 (Primary Survey Model) :   3.2505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1804
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4394
 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):  4.27E-014 Pa (3.2E-016 mm Hg)
  Log Koa (Koawin est  ): 23.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E+007 
       Octanol/air (Koa) model:  1.41E+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 = 199.1548 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  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:  1.7E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.494E+022  hours   (3.123E+021 days)
    Half-Life from Model Lake : 8.175E+023  hours   (3.406E+022 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       1.23e-009       1.22         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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