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ChemSpider 2D Image | 1,1'-(Oxydi-4,1-phenylene)bis(2-hydroxy-2-methyl-1-propanone) | C20H22O5

1,1'-(Oxydi-4,1-phenylene)bis(2-hydroxy-2-methyl-1-propanone)

  • Molecular FormulaC20H22O5
  • Average mass342.386 Da
  • Monoisotopic mass342.146729 Da
  • ChemSpider ID14956330

More details:






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

1,1'-(Oxydi-4,1-phenylen)bis(2-hydroxy-2-methyl-1-propanon) [German] [ACD/IUPAC Name]
1,1'-(Oxydi-4,1-phenylene)bis(2-hydroxy-2-methyl-1-propanone) [ACD/IUPAC Name]
1,1'-(Oxydi-4,1-phénylène)bis(2-hydroxy-2-méthyl-1-propanone) [French] [ACD/IUPAC Name]
1-Propanone, 1,1'-(oxydi-4,1-phenylene)bis[2-hydroxy-2-methyl- [ACD/Index Name]
1-Propanone, 1,1'-(oxydi-4,1-phenylene)bis(2-hydroxy-2-methyl-
2-HYDROXY-1-{4-[4-(2-HYDROXY-2-METHYLPROPANOYL)PHENOXY]PHENYL}-2-METHYLPROPAN-1-ONE
71868-15-0 [RN]
Esacure KIP 160

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

Density: 1.2±0.0 g/cm3
Boiling Point: 514.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 82.7±0.0 kJ/mol
Flash Point: 180.3±0.0 °C
Index of Refraction: 1.577
Molar Refractivity: 94.3±0.0 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.27
ACD/KOC (pH 5.5): 481.53
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.27
ACD/KOC (pH 7.4): 481.53
Polar Surface Area: 84 Å2
Polarizability: 37.4±0.0 10-24cm3
Surface Tension: 48.9±0.0 dyne/cm
Molar Volume: 284.2±0.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  39.11
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3623
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9152  (months      )
   Biowin4 (Primary Survey Model) :   3.0795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.0736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5199
 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):  9.31E-008 Pa (6.98E-010 mm Hg)
  Log Koa (Koawin est  ): 8.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.2 
       Octanol/air (Koa) model:  8.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3724 E-12 cm3/molecule-sec
      Half-Life =     0.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.286 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    :  10
      Log Koc:  1.000 

 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 = 0.485 (BCF = 3.053)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.673E+004  hours   (1530 days)
    Half-Life from Model Lake : 4.008E+005  hours   (1.67E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.261           22.6         1000       
   Water     15.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.176           1.3e+004     0          
     Persistence Time: 1.84e+003 hr




                    

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