InChI=1/C26H18O5/c27-25(30-21-7-3-1-4-8-21)19-11-15-23(16-12-19)29-24-17-13-20(14-18-24)26(28)31-22-9-5-2-6-10-22/h1-18H

Inherent Properties, Identifiers and References

ChemSpider ID:	546316
Empirical Formula:	C₂₆H₁₈O₅
Molecular Weight:	410.4181
Nominal Mass:	410 Da
Average Mass:	410.4181 Da
Monoisotopic Mass:	410.115424 Da

Systematic Name:

diphenyl 4,4'-oxydibenzoate

SMILES:

O=C(Oc1ccccc1)c4ccc(Oc2ccc(cc2)C(=O)Oc3ccccc3)cc4 Copy

InChI:

InChI=1/C26H18O5/c27-25(30-21-7-3-1-4-8-21)19-11-15-23(16-12-19)29-24-17-13-20(14-18-24)26(28)31-22-9-5-2-6-10-22/h1-18H Copy

InChIKey:

IGAMXLXXKPNRAC-UHFFFAOYAG

Std. InChI:

InChI=1S/C26H18O5/c27-25(30-21-7-3-1-4-8-21)19-11-15-23(16-12-19)29-24-17-13-20(14-18-24)26(28)31-22-9-5-2-6-10-22/h1-18H Copy

Std. InChIKey:

IGAMXLXXKPNRAC-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	7.46	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.46	ACD/LogD (pH 7.4):	7.46
ACD/BCF (pH 5.5):	272975.31	ACD/BCF (pH 7.4):	272975.31
ACD/KOC (pH 5.5):	270864.22	ACD/KOC (pH 7.4):	270864.22
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	61.83 Å²
Index of Refraction:	1.627	Molar Refractivity:	115.98 cm³
Molar Volume:	326.8 cm³	Polarizability:	45.98 10^-24cm³
Surface Tension:	50.9 dyne/cm	Density:	1.255 g/cm³
Flash Point:	251.4 °C	Enthalpy of Vaporization:	86.69 kJ/mol
Boiling Point:	579.4 °C at 760 mmHg	Vapour Pressure:	2.02E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.01467
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.988E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -7.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2886
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8004  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5217
   Biowin6 (MITI Non-Linear Model):   0.2798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0764
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 13.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9927 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.682E+005
      Log Koc:  5.429 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.059E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.365  days   
  Kb Half-Life at pH 7:     113.646  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.038 (BCF = 1.091e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+006  hours   (7.399E+004 days)
    Half-Life from Model Lake : 1.937E+007  hours   (8.071E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0855          19.8         1000       
   Water     3.04            900          1000       
   Soil      42.6            1.8e+003     1000       
   Sediment  54.3            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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