ChemSpider 2D Image | (2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-Trihydroxy-2-[(2S,3S)-3-hydroxy-2-butanyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxooxacyclotetradecan-4-yl acetate | C25H44O9

(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-Trihydroxy-2-[(2S,3S)-3-hydroxy-2-butanyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxooxacyclotetradecan-4-yl acetate

  • Molecular FormulaC25H44O9
  • Average mass488.612 Da
  • Monoisotopic mass488.298523 Da
  • ChemSpider ID9640786
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-Trihydroxy-2-[(2S,3S)-3-hydroxy-2-butanyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxooxacyclotetradecan-4-yl acetate [ACD/IUPAC Name]
(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-Trihydroxy-2-[(2S,3S)-3-hydroxy-2-butanyl]-3,5,7,9,11,13-hexamethyl-6,14-dioxooxacyclotetradecan-4-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxy-2-butanyl]-3,5,7,9,11,13-hexaméthyl-6,14-dioxooxacyclotétradécan-4-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 650.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±6.0 kJ/mol
Flash Point: 208.6±25.0 °C
Index of Refraction: 1.511
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.76
ACD/KOC (pH 5.5): 294.58
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.76
ACD/KOC (pH 7.4): 294.58
Polar Surface Area: 151 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 418.7±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-019  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  13.13
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4395.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1624
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6488
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0391
 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):  6.35E-014 Pa (4.76E-016 mm Hg)
  Log Koa (Koawin est  ): 13.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E+007 
       Octanol/air (Koa) model:  5.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8993 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  84.19
      Log Koc:  1.925 

 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 = 0.932 (BCF = 8.543)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.35E+009  hours   (3.479E+008 days)
    Half-Life from Model Lake : 9.109E+010  hours   (3.795E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.155           3.67         1000       
   Water     26.7            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 942 hr




                    

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