InChI=1/C16H14O2/c1-13(17)18-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-12H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3339532
Empirical Formula:	C₁₆H₁₄O₂
Molecular Weight:	238.2812
Nominal Mass:	238 Da
Average Mass:	238.2812 Da
Monoisotopic Mass:	238.09938 Da

Systematic Name:

4-(2-phenylethenyl)phenyl acetate

SMILES:

O=C(Oc1ccc(cc1)C=Cc2ccccc2)C Copy

InChI:

InChI=1/C16H14O2/c1-13(17)18-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-12H,1H3 Copy

InChIKey:

SEMXFQLBQPCKNI-UHFFFAOYAJ

Std. InChI:

InChI=1S/C16H14O2/c1-13(17)18-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-12H,1H3 Copy

Std. InChIKey:

SEMXFQLBQPCKNI-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	4.27	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.27	ACD/LogD (pH 7.4):	4.27
ACD/BCF (pH 5.5):	1035.51	ACD/BCF (pH 7.4):	1035.51
ACD/KOC (pH 5.5):	5010.12	ACD/KOC (pH 7.4):	5010.12
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.631	Molar Refractivity:	74.98 cm³
Molar Volume:	210.2 cm³	Polarizability:	29.72 10^-24cm³
Surface Tension:	44.6 dyne/cm	Density:	1.133 g/cm³
Flash Point:	123.7 °C	Enthalpy of Vaporization:	61.21 kJ/mol
Boiling Point:	365.8 °C at 760 mmHg	Vapour Pressure:	1.53E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000157 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):  8.299
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -4.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8348  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4337
   Biowin6 (MITI Non-Linear Model):   0.3209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1406
 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):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 8.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  5.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.00423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1659 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.7659 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9126
      Log Koc:  3.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.068E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.514  days   
  Kb Half-Life at pH 7:      75.142  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.473 (BCF = 297.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      608.1  hours   (25.34 days)
    Half-Life from Model Lake :       6764  hours   (281.8 days)

 Removal In Wastewater Treatment:
    Total removal:              35.87  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.45  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           1.44         1000       
   Water     23.5            360          1000       
   Soil      72.5            720          1000       
   Sediment  3.88            3.24e+003    0          
     Persistence Time: 478 hr

SimBioSys LASSO

RSC Databases