ChemSpider 2D Image | (11S)-3,5-Dihydroxy-11-methyl-10,17-dioxatricyclo[12.2.1.0~2,7~]heptadeca-1(16),2,4,6,14-pentaen-9-one | C16H16O5

(11S)-3,5-Dihydroxy-11-methyl-10,17-dioxatricyclo[12.2.1.02,7]heptadeca-1(16),2,4,6,14-pentaen-9-one

  • Molecular FormulaC16H16O5
  • Average mass288.295 Da
  • Monoisotopic mass288.099762 Da
  • ChemSpider ID8441583

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11S)-3,5-Dihydroxy-11-methyl-10,17-dioxatricyclo[12.2.1.02,7]heptadeca-1(16),2,4,6,14-pentaen-9-on [German] [ACD/IUPAC Name]
(11S)-3,5-Dihydroxy-11-methyl-10,17-dioxatricyclo[12.2.1.02,7]heptadeca-1(16),2,4,6,14-pentaen-9-one [ACD/IUPAC Name]
(11S)-3,5-Dihydroxy-11-méthyl-10,17-dioxatricyclo[12.2.1.02,7]heptadéca-1(16),2,4,6,14-pentaén-9-one [French] [ACD/IUPAC Name]
7,10-Epoxy-2H-3-benzoxacyclododecin-2-one, 1,4,5,6-tetrahydro-11,13-dihydroxy-4-methyl-, (4S)- [ACD/Index Name]
citreofuran

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 307.8±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.41
ACD/KOC (pH 5.5): 500.10
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.83
ACD/KOC (pH 7.4): 468.86
Polar Surface Area: 80 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 224.2±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.56E-009 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):  3.585
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  707.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.629E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1254
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2807
   Biowin6 (MITI Non-Linear Model):   0.1175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3840
 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):  3.41E-007 Pa (2.56E-009 mm Hg)
  Log Koa (Koawin est  ): 15.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79 
       Octanol/air (Koa) model:  2.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1166 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.415E+004
      Log Koc:  4.645 

 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 = 2.070 (BCF = 117.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.843E+010  hours   (4.101E+009 days)
    Half-Life from Model Lake : 1.074E+012  hours   (4.474E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       3.45e-005       1.24         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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