ChemSpider 2D Image | [(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-9-yl]acetic acid | C16H22O7

[(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-yl]acetic acid

  • Molecular FormulaC16H22O7
  • Average mass326.342 Da
  • Monoisotopic mass326.136566 Da
  • ChemSpider ID8172048

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-yl]acetic acid [ACD/IUPAC Name]
[(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-yl]essigsäure [German] [ACD/IUPAC Name]
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-9-acetic acid, decahydro-3,6-dimethyl-10-oxo-, (3R,5aS,6R,8aS,9R,12S,12aR)- [ACD/Index Name]
Acide [(1R,4S,5R,8S,9R,12S,13R)-1,5-diméthyl-10-oxo-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-9-yl]acétique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3349857/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 506.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.0±6.0 kJ/mol
Flash Point: 186.7±23.6 °C
Index of Refraction: 1.560
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.17
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 237.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-007 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):  340.9
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Peroxy Acids-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.177E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1238
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5942
   Biowin6 (MITI Non-Linear Model):   0.1351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1470
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6393 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.8
      Log Koc:  2.071 

 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: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.89E+010  hours   (1.204E+009 days)
    Half-Life from Model Lake : 3.153E+011  hours   (1.314E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.9e-006        5.75         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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