InChI=1/C20H16O2/c21-20(22-18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19H

Inherent Properties, Identifiers and References

ChemSpider ID:	226076
Empirical Formula:	C₂₀H₁₆O₂
Molecular Weight:	288.3398
Nominal Mass:	288 Da
Average Mass:	288.3398 Da
Monoisotopic Mass:	288.11503 Da

Systematic Name:

phenyl diphenylacetate

SMILES:

O=C(Oc1ccccc1)C(c2ccccc2)c3ccccc3 Copy

InChI:

InChI=1/C20H16O2/c21-20(22-18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19H Copy

InChIKey:

YKWNDAOEJQMLGH-UHFFFAOYAW

Std. InChI:

InChI=1S/C20H16O2/c21-20(22-18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19H Copy

Std. InChIKey:

YKWNDAOEJQMLGH-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.00	# 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:	5	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.603	Molar Refractivity:	86.48 cm³
Molar Volume:	251.6 cm³	Polarizability:	34.28 10^-24cm³
Surface Tension:	45.6 dyne/cm	Density:	1.146 g/cm³
Flash Point:	142.4 °C	Enthalpy of Vaporization:	70.69 kJ/mol
Boiling Point:	448.4 °C at 760 mmHg	Vapour Pressure:	3.12E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-007  (Modified Grain method)
    Subcooled liquid VP: 9.73E-006 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):  0.8808
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.420E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -4.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2234
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3116
   Biowin6 (MITI Non-Linear Model):   0.2162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1497
 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):  0.0013 Pa (9.73E-006 mm Hg)
  Log Koa (Koawin est  ): 9.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0771 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.0883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8642 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+005
      Log Koc:  5.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.183E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.177  days   
  Kb Half-Life at pH 7:     191.771  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.098 (BCF = 1252)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2358  hours   (98.24 days)
    Half-Life from Model Lake : 2.586E+004  hours   (1078 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.435           21.6         1000       
   Water     11.4            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  22.4            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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