ChemSpider 2D Image | 9-[3-Methoxy-4-(octyloxy)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione | C28H36O5

9-[3-Methoxy-4-(octyloxy)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

  • Molecular FormulaC28H36O5
  • Average mass452.582 Da
  • Monoisotopic mass452.256287 Da
  • ChemSpider ID3536304

More details:

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

1H-Xanthene-1,8(2H)-dione, 3,4,5,6,7,9-hexahydro-9-[3-methoxy-4-(octyloxy)phenyl]- [ACD/Index Name]
9-[3-Methoxy-4-(octyloxy)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-[3-Methoxy-4-(octyloxy)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-[3-Méthoxy-4-(octyloxy)phényl]-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 258.9±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 44857.79
ACD/KOC (pH 5.5): 74364.97
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 44857.79
ACD/KOC (pH 7.4): 74364.97
Polar Surface Area: 62 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 390.0±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-012  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  0.002799
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.362E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -9.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.3023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4731
   Biowin6 (MITI Non-Linear Model):   0.2231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2316
 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):  8.92E-008 Pa (6.69E-010 mm Hg)
  Log Koa (Koawin est  ): 16.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.6 
       Octanol/air (Koa) model:  3.05E+003 
   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 = 275.8788 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.915 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.434E+004
      Log Koc:  4.156 

 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 = 2.948 (BCF = 887.6)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+008  hours   (5.389E+006 days)
    Half-Life from Model Lake : 1.411E+009  hours   (5.879E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00862         0.62         1000       
   Water     2.35            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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