ChemSpider 2D Image | L-659,699 | C18H28O5

L-659,699

  • Molecular FormulaC18H28O5
  • Average mass324.412 Da
  • Monoisotopic mass324.193665 Da
  • ChemSpider ID4945132

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E,4E,7R)-11-[(2R,3R)-3-(Hydroxymethyl)-4-oxo-2-oxetanyl]-3,5,7-trimethyl-2,4-undecadienoic acid [ACD/IUPAC Name]
(2E,4E,7R)-11-[(2R,3R)-3-(Hydroxymethyl)-4-oxo-2-oxetanyl]-3,5,7-trimethyl-2,4-undecadiensäure [German] [ACD/IUPAC Name]
2,4-Undecadienoic acid, 11-[(2R,3R)-3-(hydroxymethyl)-4-oxo-2-oxetanyl]-3,5,7-trimethyl-, (2E,4E,7R)- [ACD/Index Name]
29066-42-0 [RN]
Acide (2E,4E,7R)-11-[(2R,3R)-3-(hydroxyméthyl)-4-oxo-2-oxétanyl]-3,5,7-triméthyl-2,4-undécadiénoïque [French] [ACD/IUPAC Name]
hymeglusin
L-659,699
(2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
(R,2E,4E)-11-((2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl)-3,5,7-trimethylundeca-2,4-dienoic acid
(R,R)-Hymeglusin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F 244 [DBID]
L 659699 [DBID]
  • Miscellaneous

    • Bio Activity:

      beta-Lactone antibiotic. Antibacterial and antifungal. Specific and irreversible inhibitor of 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) synthase in vitro and in vivo by covalently modifying the active Cys129 residue of the enzyme. Mevalonate biosynthesis inhibitor. Hello Bio HB3701
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3701
      Enzymes/Synthase/HMG-CoA synthase Hello Bio HB3701
      Specific and irreversible HMG-CoA synthase inhibitor Hello Bio HB3701

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 181.3±13.9 °C
Index of Refraction: 1.510
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 35.65
ACD/KOC (pH 5.5): 296.29
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.06
Polar Surface Area: 84 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 294.6±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.36E-010 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):  101.5
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-013  atm-m3/mole
   Group Method:   1.86E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9987
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1470  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7173
   Biowin6 (MITI Non-Linear Model):   0.5196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0107
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 14.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  24.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4258 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   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    :  63.35
      Log Koc:  1.802 

 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: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.67E+011  hours   (2.362E+010 days)
    Half-Life from Model Lake : 6.185E+012  hours   (2.577E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       8.55e-005       0.118        1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.517           3.24e+003    0          
     Persistence Time: 778 hr

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