InChI=1/C15H14O2/c1-2-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	221313
Empirical Formula:	C₁₅H₁₄O₂
Molecular Weight:	226.2705
Nominal Mass:	226 Da
Average Mass:	226.2705 Da
Monoisotopic Mass:	226.09938 Da

Systematic Name:

(4-phenylphenyl) propanoate

SMILES:

O=C(Oc1ccc(cc1)c2ccccc2)CC Copy

InChI:

InChI=1/C15H14O2/c1-2-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3 Copy

InChIKey:

UEKKNMHEJIWKDR-UHFFFAOYAW

Std. InChI:

InChI=1S/C15H14O2/c1-2-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3 Copy

Std. InChIKey:

UEKKNMHEJIWKDR-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.10	# 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:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.552	Molar Refractivity:	66.81 cm³
Molar Volume:	208.8 cm³	Polarizability:	26.48 10^-24cm³
Surface Tension:	39 dyne/cm	Density:	1.083 g/cm³
Flash Point:	119.4 °C	Enthalpy of Vaporization:	59.15 kJ/mol
Boiling Point:	347.2 °C at 760 mmHg	Vapour Pressure:	5.47E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000167 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):  16.59
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.945E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -3.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9421
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7551  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5065
   Biowin6 (MITI Non-Linear Model):   0.4924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3137
 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):  0.0223 Pa (0.000167 mm Hg)
  Log Koa (Koawin est  ): 7.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  6.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00484 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.000502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3322 E-12 cm3/molecule-sec
      Half-Life =     1.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5291
      Log Koc:  3.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.071E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.490  days   
  Kb Half-Life at pH 7:      74.900  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.261 (BCF = 182.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      134.8  hours   (5.616 days)
    Half-Life from Model Lake :       1596  hours   (66.52 days)

 Removal In Wastewater Treatment:
    Total removal:              23.58  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.03  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.49            40.5         1000       
   Water     23.3            360          1000       
   Soil      72.1            720          1000       
   Sediment  2.1             3.24e+003    0          
     Persistence Time: 487 hr

SimBioSys LASSO