Found 74 results

Search term: MF = 'C_{28}H_{30}O_{8}'

ChemSpider 2D Image | 2,9,26-Trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1~18,27~.0~1,5~.0~2,24~.0~8,17~.0~9,14~.0~21,26~]nonacosa-11,14-diene-4,10,22,29-tetrone | C28H30O8

2,9,26-Trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone

  • Molecular FormulaC28H30O8
  • Average mass494.533 Da
  • Monoisotopic mass494.194061 Da
  • ChemSpider ID376935

More details:






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

2,9,26-Trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-dien-4,10,22,29-tetron [German] [ACD/IUPAC Name]
2,9,26-Trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone [ACD/IUPAC Name]
2,9,26-Triméthyl-3,19,23,28-tétraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diène-4,10,22,29-tétrone [French] [ACD/IUPAC Name]

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

NSC179836 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.56
ACD/KOC (pH 5.5): 323.80
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.56
ACD/KOC (pH 7.4): 323.80
Polar Surface Area: 105 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 340.2±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-015  (Modified Grain method)
    Subcooled liquid VP: 5.66E-012 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):  9.698
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1337 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 :   9.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.925E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -15.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7402
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2638  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7177
   Biowin6 (MITI Non-Linear Model):   0.0675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7323
 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):  7.55E-010 Pa (5.66E-012 mm Hg)
  Log Koa (Koawin est  ): 17.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+003 
       Octanol/air (Koa) model:  1.03E+005 
   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 = 187.6988 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   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    :  109.9
      Log Koc:  2.041 

 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 = 1.016 (BCF = 10.38)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+014  hours   (5.458E+012 days)
    Half-Life from Model Lake : 1.429E+015  hours   (5.954E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.14e-005       0.96         1000       
   Water     17.5            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 3.71e+003 hr




                    

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