ChemSpider 2D Image | 1,3-Bis(3,3-dimethyl-2-oxobutoxy)-9H-xanthen-9-one | C25H28O6

1,3-Bis(3,3-dimethyl-2-oxobutoxy)-9H-xanthen-9-one

  • Molecular FormulaC25H28O6
  • Average mass424.486 Da
  • Monoisotopic mass424.188599 Da
  • ChemSpider ID4070693

More details:

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

1,3-Bis(3,3-dimethyl-2-oxobutoxy)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,3-Bis(3,3-dimethyl-2-oxobutoxy)-9H-xanthen-9-one [ACD/IUPAC Name]
1,3-Bis(3,3-diméthyl-2-oxobutoxy)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 1,3-bis(3,3-dimethyl-2-oxobutoxy)- [ACD/Index Name]
1,3-bis(3,3-dimethyl-2-oxobutoxy)xanthen-9-one
1,3-Bis-(3,3-dimethyl-2-oxo-butoxy)-xanthen-9-one
896811-45-3 [RN]

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

ZINC05342072 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 577.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 248.4±30.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 488.81
    ACD/KOC (pH 5.5): 2927.47
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 488.81
    ACD/KOC (pH 7.4): 2927.47
    Polar Surface Area: 79 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 361.0±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  0.002793
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -11.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5938
   Biowin2 (Non-Linear Model)     :   0.2536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5950  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6740
   Biowin6 (MITI Non-Linear Model):   0.3173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4720
 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):  1.17E-006 Pa (8.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  2.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7285 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.056E+004
      Log Koc:  4.485 

 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 = 2.768 (BCF = 585.5)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+010  hours   (5.998E+008 days)
    Half-Life from Model Lake :  1.57E+011  hours   (6.543E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       1.48e-005       1.21         1000       
   Water     1.81            4.32e+003    1000       
   Soil      68.7            8.64e+003    1000       
   Sediment  29.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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