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

ChemSpider 2D Image | Methyl [(18-phenyl-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yl)oxy]acetate | C28H30O8

Methyl [(18-phenyl-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yl)oxy]acetate

  • Molecular FormulaC28H30O8
  • Average mass494.533 Da
  • Monoisotopic mass494.194061 Da
  • ChemSpider ID9342926

More details:






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

[(18-Phényl-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadécin-18-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(6,7,9,10,18,19-hexahydro-18-phenyl-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl [(18-phenyl-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(18-phenyl-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yl)oxy]acetat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 634.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 269.3±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.72
ACD/KOC (pH 5.5): 3025.01
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.72
ACD/KOC (pH 7.4): 3025.01
Polar Surface Area: 82 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 392.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.009649
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.251E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -13.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4634
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8066  (months      )
   Biowin4 (Primary Survey Model) :   3.5036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7111
   Biowin6 (MITI Non-Linear Model):   0.4014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9248
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 17.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  1.78E+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 = 111.3949 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.141E+004
      Log Koc:  4.911 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.279E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.520  days   
  Kb Half-Life at pH 7:      35.195  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.722 (BCF = 527.4)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.403E+012  hours   (5.846E+010 days)
    Half-Life from Model Lake : 1.531E+013  hours   (6.377E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       4.21e-005       2.3          1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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