InChI=1/C17H16O4/c1-20-16(18)11-12-17(19)21-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	630188
Empirical Formula:	C₁₇H₁₆O₄
Molecular Weight:	284.3065
Nominal Mass:	284 Da
Average Mass:	284.3065 Da
Monoisotopic Mass:	284.104859 Da

Systematic Name:

biphenyl-4-yl methyl butanedioate

SMILES:

O=C(Oc1ccc(cc1)c2ccccc2)CCC(=O)OC Copy

InChI:

InChI=1/C17H16O4/c1-20-16(18)11-12-17(19)21-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3 Copy

InChIKey:

MSHPPRCEXZALPL-UHFFFAOYAC

Std. InChI:

InChI=1S/C17H16O4/c1-20-16(18)11-12-17(19)21-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3 Copy

Std. InChIKey:

MSHPPRCEXZALPL-UHFFFAOYSA-N

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Identifiers

Predicted Properties

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

ACD/LogP:	3.83	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.547	Molar Refractivity:	77.85 cm³
Molar Volume:	245.3 cm³	Polarizability:	30.86 10^-24cm³
Surface Tension:	42.4 dyne/cm	Density:	1.158 g/cm³
Flash Point:	217.7 °C	Enthalpy of Vaporization:	68.76 kJ/mol
Boiling Point:	431.9 °C at 760 mmHg	Vapour Pressure:	1.16E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 2.78E-005 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):  19.44
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -6.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0886
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9004  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7270
   Biowin6 (MITI Non-Linear Model):   0.7631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5115
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 9.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  0.00094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.0699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8053 E-12 cm3/molecule-sec
      Half-Life =     1.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2640
      Log Koc:  3.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.161E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.544  days   
  Kb Half-Life at pH 7:     155.439  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.907 (BCF = 80.69)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.288E+004  hours   (2620 days)
    Half-Life from Model Lake : 6.861E+005  hours   (2.859E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.247           37.7         1000       
   Water     17.1            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.607           3.24e+003    0          
     Persistence Time: 735 hr

SimBioSys LASSO