ChemSpider 2D Image | 4-(1,8-Dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-methoxyphenyl hexanoate | C26H30O6

4-(1,8-Dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-methoxyphenyl hexanoate

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID2597965

More details:






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

4-(1,8-Dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-methoxyphenyl hexanoate [ACD/IUPAC Name]
4-(1,8-Dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-methoxyphenyl-hexanoat [German] [ACD/IUPAC Name]
Hexanoate de 4-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthén-9-yl)-2-méthoxyphényle [French] [ACD/IUPAC Name]
Hexanoic acid, 2-methoxy-4-(2,3,4,5,6,7,8,9-octahydro-1,8-dioxo-1H-xanthen-9-yl)phenyl ester [ACD/Index Name]
4-(1,8-dioxo(2,3,4,5,6,7-hexahydroxanthen-9-yl))-2-methoxyphenyl hexanoate
Hexanoic acid 4-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-methoxy-phenyl ester

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

A3242/0137723 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 253.5±30.2 °C
Index of Refraction: 1.578
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1497.39
ACD/KOC (pH 5.5): 6523.85
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1497.39
ACD/KOC (pH 7.4): 6523.85
Polar Surface Area: 79 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 354.6±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  0.05834
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.717E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -10.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6743
   Biowin2 (Non-Linear Model)     :   0.7676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5152
   Biowin6 (MITI Non-Linear Model):   0.2676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3157
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  1.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.7227 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   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    :  1474
      Log Koc:  3.168 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.397E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.242  days   
  Kb Half-Life at pH 7:     182.424  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.339 (BCF = 2183)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+009  hours   (6.103E+007 days)
    Half-Life from Model Lake : 1.598E+010  hours   (6.658E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00434         0.652        1000       
   Water     7.42            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  28.9            8.1e+003     0          
     Persistence Time: 2.2e+003 hr




                    

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