InChI=1/C22H16O3/c23-21(18-7-3-1-4-8-18)16-13-17-11-14-20(15-12-17)25-22(24)19-9-5-2-6-10-19/h1-16H/b16-13+

Inherent Properties, Identifiers and References

ChemSpider ID:	4866876
Empirical Formula:	C₂₂H₁₆O₃
Molecular Weight:	328.3606
Nominal Mass:	328 Da
Average Mass:	328.3606 Da
Monoisotopic Mass:	328.109944 Da

Systematic Name:

4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl benzoate

SMILES:

O=C(Oc1ccc(cc1)\C=C\C(=O)c2ccccc2)c3ccccc3 Copy

InChI:

InChI=1/C22H16O3/c23-21(18-7-3-1-4-8-18)16-13-17-11-14-20(15-12-17)25-22(24)19-9-5-2-6-10-19/h1-16H/b16-13+ Copy

InChIKey:

WMSPOIQVTIDYMS-DTQAZKPQBA

Std. InChI:

InChI=1S/C22H16O3/c23-21(18-7-3-1-4-8-18)16-13-17-11-14-20(15-12-17)25-22(24)19-9-5-2-6-10-19/h1-16H/b16-13+ Copy

Std. InChIKey:

WMSPOIQVTIDYMS-DTQAZKPQSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.39	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.38	ACD/LogD (pH 7.4):	5.38
ACD/BCF (pH 5.5):	7287.65	ACD/BCF (pH 7.4):	7287.65
ACD/KOC (pH 5.5):	20250.27	ACD/KOC (pH 7.4):	20250.27
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.642	Molar Refractivity:	98.75 cm³
Molar Volume:	273.2 cm³	Polarizability:	39.14 10^-24cm³
Surface Tension:	50.4 dyne/cm	Density:	1.201 g/cm³
Flash Point:	223 °C	Enthalpy of Vaporization:	77.63 kJ/mol
Boiling Point:	506.4 °C at 760 mmHg	Vapour Pressure:	2.23E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 3.99E-007 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):  0.7943
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75063 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -7.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0284
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3241
   Biowin6 (MITI Non-Linear Model):   0.1262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4307
 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):  5.32E-005 Pa (3.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1855 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  27.8455 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.096 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.609 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.669E+004
      Log Koc:  4.565 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.965E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.234  days   
  Kb Half-Life at pH 7:     202.340  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.086 (BCF = 122)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.922E+006  hours   (8.008E+004 days)
    Half-Life from Model Lake : 2.097E+007  hours   (8.736E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.0124          7.34         1000       
   Water     9.59            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.6            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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