InChI=1/C26H14F4O4/c27-19-3-1-4-20(28)23(19)25(31)33-17-11-7-15(8-12-17)16-9-13-18(14-10-16)34-26(32)24-21(29)5-2-6-22(24)30/h1-14H

Inherent Properties, Identifiers and References

ChemSpider ID:	2077700
Empirical Formula:	C₂₆H₁₄F₄O₄
Molecular Weight:	466.3806
Nominal Mass:	466 Da
Average Mass:	466.3806 Da
Monoisotopic Mass:	466.082822 Da

Systematic Name:

biphenyl-4,4'-diyl bis(2,6-difluorobenzoate)

SMILES:

O=C(Oc1ccc(cc1)c3ccc(OC(=O)c2c(F)cccc2F)cc3)c4c(F)cccc4F Copy

InChI:

InChI=1/C26H14F4O4/c27-19-3-1-4-20(28)23(19)25(31)33-17-11-7-15(8-12-17)16-9-13-18(14-10-16)34-26(32)24-21(29)5-2-6-22(24)30/h1-14H Copy

InChIKey:

ITLPABITPXKGLE-UHFFFAOYAT

Std. InChI:

InChI=1S/C26H14F4O4/c27-19-3-1-4-20(28)23(19)25(31)33-17-11-7-15(8-12-17)16-9-13-18(14-10-16)34-26(32)24-21(29)5-2-6-22(24)30/h1-14H Copy

Std. InChIKey:

ITLPABITPXKGLE-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.82	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.82	ACD/LogD (pH 7.4):	5.82
ACD/BCF (pH 5.5):	15469.41	ACD/BCF (pH 7.4):	15469.41
ACD/KOC (pH 5.5):	34706.67	ACD/KOC (pH 7.4):	34706.67
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.589	Molar Refractivity:	114.1 cm³
Molar Volume:	338.3 cm³	Polarizability:	45.23 10^-24cm³
Surface Tension:	46.5 dyne/cm	Density:	1.378 g/cm³
Flash Point:	294.6 °C	Enthalpy of Vaporization:	87.05 kJ/mol
Boiling Point:	582.3 °C at 760 mmHg	Vapour Pressure:	1.51E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-010  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.002397
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -6.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.3661
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8212  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1562
 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):  3.43E-006 Pa (2.57E-008 mm Hg)
  Log Koa (Koawin est  ): 13.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  6.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5540 E-12 cm3/molecule-sec
      Half-Life =     1.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.877E+006
      Log Koc:  6.688 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.929E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.117  days   
  Kb Half-Life at pH 7:     101.170  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.430 (BCF = 2.692e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+005  hours   (1.211E+004 days)
    Half-Life from Model Lake : 3.171E+006  hours   (1.321E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.0338          24.3         1000       
   Water     0.829           4.32e+003    1000       
   Soil      49.3            8.64e+003    1000       
   Sediment  49.8            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

SimBioSys LASSO