ChemSpider 2D Image | RQ7730000 | C20H34O4

RQ7730000

  • Molecular FormulaC20H34O4
  • Average mass338.482 Da
  • Monoisotopic mass338.245697 Da
  • ChemSpider ID4941431
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:



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

(3S,4S)-4-[(2S,4E,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxo-4-dodecen-2-yl]-3-methyl-2-oxetanon [German] [ACD/IUPAC Name]
(3S,4S)-4-[(2S,4E,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxo-4-dodecen-2-yl]-3-methyl-2-oxetanone [ACD/IUPAC Name]
(3S,4S)-4-[(2S,4E,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tétraméthyl-7-oxo-4-dodécén-2-yl]-3-méthyl-2-oxêtanone [French] [ACD/IUPAC Name]
2-Oxetanone, 4-[(1S,3E,5R,7S,8R,9R)-8-hydroxy-1,3,5,7,9-pentamethyl-6-oxo-3-undecen-1-yl]-3-methyl-, (3S,4S)- [ACD/Index Name]
3,11-Dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxo-6-tetradecenoic acid 1,3-lactone
76808-16-7 [RN]
Ebelactone A
Ebelactone A microbial
MFCD00036710
RQ7730000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E0761_SIGMA [DBID]
NSC 335650 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 462.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.5±6.0 kJ/mol
Flash Point: 152.8±15.3 °C
Index of Refraction: 1.483
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.99
ACD/KOC (pH 5.5): 1954.53
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.99
ACD/KOC (pH 7.4): 1954.53
Polar Surface Area: 64 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 334.8±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-008 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):  31.52
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.224 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9261
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2072
   Biowin6 (MITI Non-Linear Model):   0.0632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5801
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 11.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.0998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.4119 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  279.6
      Log Koc:  2.447 

 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 = 1.890 (BCF = 77.66)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.806E+006  hours   (3.252E+005 days)
    Half-Life from Model Lake : 8.515E+007  hours   (3.548E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0141          0.479        1000       
   Water     16.1            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.84            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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