InChI=1/C21H22O4/c1-4-19(15-7-11-17(12-8-15)24-20(22)5-2)16-9-13-18(14-10-16)25-21(23)6-3/h4,7-14H,5-6H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	197420
Empirical Formula:	C₂₁H₂₂O₄
Molecular Weight:	338.397
Nominal Mass:	338 Da
Average Mass:	338.397 Da
Monoisotopic Mass:	338.151809 Da

Systematic Name:

[4-[1-(4-propanoyloxyphenyl)prop-1-enyl]phenyl] propanoate

SMILES:

O=C(Oc1ccc(cc1)\C(c2ccc(OC(=O)CC)cc2)=C/C)CC Copy

InChI:

InChI=1/C21H22O4/c1-4-19(15-7-11-17(12-8-15)24-20(22)5-2)16-9-13-18(14-10-16)25-21(23)6-3/h4,7-14H,5-6H2,1-3H3 Copy

InChIKey:

YUPFJMBTYZOAHK-UHFFFAOYAU

Std. InChI:

InChI=1S/C21H22O4/c1-4-19(15-7-11-17(12-8-15)24-20(22)5-2)16-9-13-18(14-10-16)25-21(23)6-3/h4,7-14H,5-6H2,1-3H3 Copy

Std. InChIKey:

YUPFJMBTYZOAHK-UHFFFAOYSA-N

Patents

Articles

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	5.32	# of Rule of 5 Violations:	1
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:	8	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.549	Molar Refractivity:	97.13 cm³
Molar Volume:	305.1 cm³	Polarizability:	38.5 10^-24cm³
Surface Tension:	40 dyne/cm	Density:	1.109 g/cm³
Flash Point:	227.4 °C	Enthalpy of Vaporization:	72.17 kJ/mol
Boiling Point:	460.9 °C at 760 mmHg	Vapour Pressure:	1.12E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  1.163
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -5.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5648
   Biowin6 (MITI Non-Linear Model):   0.3907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1561
 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):  0.000596 Pa (4.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.00342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7308 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.639E+004
      Log Koc:  4.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.494E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.296  days   
  Kb Half-Life at pH 7:      22.959  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.723 (BCF = 528.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+004  hours   (906.7 days)
    Half-Life from Model Lake : 2.375E+005  hours   (9898 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0064          0.158        1000       
   Water     15.5            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

SimBioSys LASSO