ChemSpider 2D Image | 4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-ene-2,6-dione | C27H41NO5S

4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-ene-2,6-dione

  • Molecular FormulaC27H41NO5S
  • Average mass491.683 Da
  • Monoisotopic mass491.270538 Da
  • ChemSpider ID3813699

More details:






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

4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-en-2,6-dion [German] [ACD/IUPAC Name]
4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-ene-2,6-dione [ACD/IUPAC Name]
4,8-Dihydroxy-5,5,7,9,13-pentaméthyl-16-[1-(2-méthyl-1,3-thiazol-4-yl)-1-propén-2-yl]oxacyclohexadéc-13-ène-2,6-dione [French] [ACD/IUPAC Name]
Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 663.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 355.2±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 138.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1731.90
ACD/KOC (pH 5.5): 7235.37
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1735.65
ACD/KOC (pH 7.4): 7251.06
Polar Surface Area: 125 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 453.3±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-018  (Modified Grain method)
    Subcooled liquid VP: 7.44E-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):  0.05178
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -13.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8827
   Biowin2 (Non-Linear Model)     :   0.6776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9472
 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):  9.92E-014 Pa (7.44E-016 mm Hg)
  Log Koa (Koawin est  ): 18.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+007 
       Octanol/air (Koa) model:  1.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.0257 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.962 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   131.725006 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.528 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2761
      Log Koc:  3.441 

 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 = 3.081 (BCF = 1206)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.547E+012  hours   (1.478E+011 days)
    Half-Life from Model Lake :  3.87E+013  hours   (1.612E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00604         0.173        1000       
   Water     12.5            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  23.5            8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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