ChemSpider 2D Image | 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxyacetic acid | C25H28O6

4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxyacetic acid

  • Molecular FormulaC25H28O6
  • Average mass424.486 Da
  • Monoisotopic mass424.188599 Da
  • ChemSpider ID952031

More details:






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

[4-(3,3,6,6-Tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy]acetic acid [ACD/IUPAC Name]
[4-(3,3,6,6-Tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy]acetic acid
4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxyacetic acid
Acetic acid, 2-[4-(2,3,4,5,6,7,8,9-octahydro-3,3,6,6-tetramethyl-1,8-dioxo-1H-xanthen-9-yl)phenoxy]- [ACD/Index Name]
Acide [4-(3,3,6,6-tétraméthyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthén-9-yl)phénoxy]acétique [French] [ACD/IUPAC Name]
[4-(3,3,6,6-Tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-phenoxy]-acetic acid
2-(4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenoxy)acetic acid
2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)phenoxy]acetic acid
328244-07-1 [RN]

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

A1817/0076837 [DBID]
BAS 00620404 [DBID]
BIM-0020460.P001 [DBID]
CBMicro_020394 [DBID]
ChemDiv1_001493 [DBID]
EU-0069650 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 207.2±25.0 °C
    Index of Refraction: 1.597
    Molar Refractivity: 112.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 2.15
    ACD/KOC (pH 5.5): 12.96
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 331.0±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) =  4.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  561.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
        Subcooled liquid VP: 7.55E-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):  1.074
           log Kow used: 4.33 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.70796 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.84E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.799E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.33  (KowWin est)
      Log Kaw used:  -13.804  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.134
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5052
       Biowin2 (Non-Linear Model)     :   0.0347
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9487  (months      )
       Biowin4 (Primary Survey Model) :   3.2096  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2084
       Biowin6 (MITI Non-Linear Model):   0.0267
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4090
     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):  1.01E-007 Pa (7.55E-010 mm Hg)
      Log Koa (Koawin est  ): 18.134
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  29.8 
           Octanol/air (Koa) model:  3.34E+005 
       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 =  24.8455 E-12 cm3/molecule-sec
          Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.166 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  2233
          Log Koc:  3.349 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 4.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.141E+012  hours   (1.309E+011 days)
        Half-Life from Model Lake : 3.427E+013  hours   (1.428E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              46.89  percent
        Total biodegradation:        0.45  percent
        Total sludge adsorption:    46.44  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       3.29e-006       10.3         1000       
       Water     8.01            1.44e+003    1000       
       Soil      86.7            2.88e+003    1000       
       Sediment  5.31            1.3e+004     0          
         Persistence Time: 3.02e+003 hr
    
    
    
    
                        

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