ChemSpider 2D Image | Diisopropyl 2,2'-[(9-oxo-9H-xanthene-1,3-diyl)bis(oxy)]diacetate | C23H24O8

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

  • Molecular FormulaC23H24O8
  • Average mass428.432 Da
  • Monoisotopic mass428.147125 Da
  • ChemSpider ID4021610

More details:

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

2,2'-[(9-Oxo-9H-xanthène-1,3-diyl)bis(oxy)]diacétate de diisopropyle [French] [ACD/IUPAC Name]
374711-49-6 [RN]
Acetic acid, 2,2'-[(9-oxo-9H-xanthene-1,3-diyl)bis(oxy)]bis-, bis(1-methylethyl) ester [ACD/Index Name]
Diisopropyl 2,2'-[(9-oxo-9H-xanthene-1,3-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Diisopropyl-2,2'-[(9-oxo-9H-xanthen-1,3-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
(3-Isopropoxycarbonylmethoxy-9-oxo-9H-xanthen-1-yloxy)-acetic acid isopropyl ester
AC1NIRP1
AGN-PC-0LI5VY
AKOS016355642
diisopropyl 2,2'-((9-oxo-9H-xanthene-1,3-diyl)bis(oxy))diacetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 554.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 239.4±30.2 °C
    Index of Refraction: 1.554
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1201.95
    ACD/KOC (pH 5.5): 5574.20
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1201.95
    ACD/KOC (pH 7.4): 5574.20
    Polar Surface Area: 97 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 341.4±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-008 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):  0.01026
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -10.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2945
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8967  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8769
   Biowin6 (MITI Non-Linear Model):   0.7873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1514
 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):  4.69E-006 Pa (3.52E-008 mm Hg)
  Log Koa (Koawin est  ): 15.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.639 
       Octanol/air (Koa) model:  802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.4095 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2038
      Log Koc:  3.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.322E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.269  days   
  Kb Half-Life at pH 7:      12.690  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.236 (BCF = 172)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+009  hours   (8.487E+007 days)
    Half-Life from Model Lake : 2.222E+010  hours   (9.258E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000125        1.22         1000       
   Water     8.61            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  15.8            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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