ChemSpider 2D Image | (4S)-13-Hydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-11-yl 4-O-methyl-beta-D-glucopyranoside | C23H32O10

(4S)-13-Hydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-11-yl 4-O-methyl-β-D-glucopyranoside

  • Molecular FormulaC23H32O10
  • Average mass468.494 Da
  • Monoisotopic mass468.199554 Da
  • ChemSpider ID9873173

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4S)-13-Hydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-11-yl 4-O-methyl-β-D-glucopyranoside [ACD/IUPAC Name]
(4S)-13-Hydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-11-yl-4-O-methyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-13-hydroxy-4-methyl-11-[(4-O-methyl-β-D-glucopyranosyl)oxy]-, (4S)- [ACD/Index Name]
4-O-Méthyl-β-D-glucopyranoside de (4S)-13-hydroxy-4-méthyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododécin-11-yle [French] [ACD/IUPAC Name]
Curvularin-4'-O-methyl-7-O-β-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485997/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 770.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 263.4±26.4 °C
Index of Refraction: 1.589
Molar Refractivity: 114.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.82
ACD/KOC (pH 5.5): 261.38
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 7.87
ACD/KOC (pH 7.4): 122.35
Polar Surface Area: 152 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 339.8±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-020  (Modified Grain method)
    Subcooled liquid VP: 1.22E-017 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):  125.3
       log Kow used: 1.80 (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:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.412E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -22.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7894
   Biowin2 (Non-Linear Model)     :   0.5526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7957  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7099
   Biowin6 (MITI Non-Linear Model):   0.1071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0506
 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):  1.63E-015 Pa (1.22E-017 mm Hg)
  Log Koa (Koawin est  ): 24.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+009 
       Octanol/air (Koa) model:  1.14E+012 
   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 = 284.3524 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.083 Min
   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 = -0.803 (BCF = 0.1573)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.806E+021  hours   (1.586E+020 days)
    Half-Life from Model Lake : 4.152E+022  hours   (1.73E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       5.6e-007        0.903        1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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