ChemSpider 2D Image | Dimethyl 2,2'-[(9-oxo-9H-xanthene-1,3-diyl)bis(oxy)]dipropanoate | C21H20O8

Dimethyl 2,2'-[(9-oxo-9H-xanthene-1,3-diyl)bis(oxy)]dipropanoate

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID4022035

More details:






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

2,2'-[(9-Oxo-9H-xanthène-1,3-diyl)bis(oxy)]dipropanoate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2,2'-[(9-oxo-9H-xanthene-1,3-diyl)bis(oxy)]dipropanoate [ACD/IUPAC Name]
Dimethyl-2,2'-[(9-oxo-9H-xanthen-1,3-diyl)bis(oxy)]dipropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2,2'-[(9-oxo-9H-xanthene-1,3-diyl)bis(oxy)]bis-, dimethyl ester [ACD/Index Name]
859665-04-6 [RN]
AC1NISON
AGN-PC-0LI5YR
C21H20O8
MCULE-1076488035
METHYL 2-({3-[(1-METHOXY-1-OXOPROPAN-2-YL)OXY]-9-OXO-9H-XANTHEN-1-YL}OXY)PROPANOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 534.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 233.2±30.2 °C
Index of Refraction: 1.563
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 172.41
ACD/KOC (pH 5.5): 1388.51
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 172.41
ACD/KOC (pH 7.4): 1388.51
Polar Surface Area: 97 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 308.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-007 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):  0.1059
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -10.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3079
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9371  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8615
   Biowin6 (MITI Non-Linear Model):   0.7790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0994
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 14.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1068 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  685.2
      Log Koc:  2.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.533E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.670  days   
  Kb Half-Life at pH 7:     316.703  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.479 (BCF = 30.15)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.466E+009  hours   (1.444E+008 days)
    Half-Life from Model Lake : 3.781E+010  hours   (1.575E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       2.23e-005       1.23         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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