ChemSpider 2D Image | MFCD03931753 | C28H36O6

MFCD03931753

  • Molecular FormulaC28H36O6
  • Average mass468.582 Da
  • Monoisotopic mass468.251190 Da
  • ChemSpider ID321200

More details:

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

2,2,7,7,12,12,17,17-OCTAMETHYL-21,22-DIOXATRICYCLO[16.2.1.1(8,11)]DOCOSA-1(20),8,10,18-TETRAENE-3,6,13,16-TETRONE
2,2,7,7,12,12,17,17-Octamethyl-21,22-dioxatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraen-3,6,13,16-tetron [German] [ACD/IUPAC Name]
2,2,7,7,12,12,17,17-Octamethyl-21,22-dioxatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-3,6,13,16-tetrone [ACD/IUPAC Name]
2,2,7,7,12,12,17,17-Octaméthyl-21,22-dioxatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tétraène-3,6,13,16-tétrone [French] [ACD/IUPAC Name]
21,22-Dioxatricyclo[16.2.1.18,11]docosa-8,10,18,20-tetraene-3,6,13,16-tetrone, 2,2,7,7,12,12,17,17-octamethyl- [ACD/Index Name]
MFCD03931753

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

AIDS014658 [DBID]
AIDS-014658 [DBID]
NCI60_007731 [DBID]
NSC625153 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 573.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 287.5±22.8 °C
Index of Refraction: 1.478
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 603.71
ACD/KOC (pH 5.5): 3405.01
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 603.71
ACD/KOC (pH 7.4): 3405.01
Polar Surface Area: 95 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 448.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-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):  0.06409
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -13.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1839
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2252  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4690  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1746
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5668
 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):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 17.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  4.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.1710 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.393E+006
      Log Koc:  6.379 

 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 = 2.130 (BCF = 134.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+012  hours   (7.835E+010 days)
    Half-Life from Model Lake : 2.051E+013  hours   (8.547E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       3.95e-006       1.19         1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.801           3.89e+004    0          
     Persistence Time: 7.81e+003 hr

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