ChemSpider 2D Image | (5S,6Z,8S,9Z,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-6,9-dien-2-one | C18H30O4

(5S,6Z,8S,9Z,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-6,9-dien-2-one

  • Molecular FormulaC18H30O4
  • Average mass310.428 Da
  • Monoisotopic mass310.214417 Da
  • ChemSpider ID4947575
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5S,6Z,8S,9Z,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-6,9-dien-2-on [German] [ACD/IUPAC Name]
(5S,6Z,8S,9Z,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-6,9-dien-2-one [ACD/IUPAC Name]
(5S,6Z,8S,9Z,13S,14R)-5-Hydroxy-8-méthoxy-5,9,13,14-tétraméthyloxacyclotétradéca-6,9-dién-2-one [French] [ACD/IUPAC Name]
Oxacyclotetradeca-6,9-dien-2-one, 5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-, (5S,6Z,8S,9Z,13S,14R)- [ACD/Index Name]
67003-69-4 [RN]
Albocycline, 2,3-dihydro-
Dihydroalbocycline

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

Density: 1.0±0.1 g/cm3
Boiling Point: 459.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 157.5±22.2 °C
Index of Refraction: 1.495
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.52
ACD/KOC (pH 5.5): 1865.81
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.52
ACD/KOC (pH 7.4): 1865.81
Polar Surface Area: 56 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 37.4±5.0 dyne/cm
Molar Volume: 301.6±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  307.6
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  438.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2426
   Biowin2 (Non-Linear Model)     :   0.0778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3383
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5637
 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):  4.23E-006 Pa (3.17E-008 mm Hg)
  Log Koa (Koawin est  ): 9.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.000942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.0701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.1274 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.49
      Log Koc:  1.980 

 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 = 1.148 (BCF = 14.07)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.447E+005  hours   (2.686E+004 days)
    Half-Life from Model Lake : 7.034E+006  hours   (2.931E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.021           0.44         1000       
   Water     23.6            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.162           8.1e+003     0          
     Persistence Time: 958 hr




                    

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