InChI=1/C19H19FO2/c1-3-14(2)16-7-11-18(12-8-16)22-19(21)13-6-15-4-9-17(20)10-5-15/h4-14H,3H2,1-2H3/b13-6+

Inherent Properties, Identifiers and References

ChemSpider ID:	4869706
Empirical Formula:	C₁₉H₁₉FO₂
Molecular Weight:	298.3514
Nominal Mass:	298 Da
Average Mass:	298.3514 Da
Monoisotopic Mass:	298.136908 Da

Systematic Name:

4-(1-methylpropyl)phenyl (2E)-3-(4-fluorophenyl)prop-2-enoate

SMILES:

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

InChI:

InChI=1/C19H19FO2/c1-3-14(2)16-7-11-18(12-8-16)22-19(21)13-6-15-4-9-17(20)10-5-15/h4-14H,3H2,1-2H3/b13-6+ Copy

InChIKey:

GCCQMUDOHVITJS-AWNIVKPZBN

Std. InChI:

InChI=1S/C19H19FO2/c1-3-14(2)16-7-11-18(12-8-16)22-19(21)13-6-15-4-9-17(20)10-5-15/h4-14H,3H2,1-2H3/b13-6+ Copy

Std. InChIKey:

GCCQMUDOHVITJS-AWNIVKPZSA-N

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Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	5.95	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.95	ACD/LogD (pH 7.4):	5.95
ACD/BCF (pH 5.5):	19670.45	ACD/BCF (pH 7.4):	19670.45
ACD/KOC (pH 5.5):	41219.1	ACD/KOC (pH 7.4):	41219.1
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.567	Molar Refractivity:	87.23 cm³
Molar Volume:	266.7 cm³	Polarizability:	34.58 10^-24cm³
Surface Tension:	39.6 dyne/cm	Density:	1.118 g/cm³
Flash Point:	196.8 °C	Enthalpy of Vaporization:	66.64 kJ/mol
Boiling Point:	413.6 °C at 760 mmHg	Vapour Pressure:	4.74E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.95E-005 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):  0.1632
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -3.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0244
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1983  (months      )
   Biowin4 (Primary Survey Model) :   3.5912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3042
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1171
 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):  0.00527 Pa (3.95E-005 mm Hg)
  Log Koa (Koawin est  ): 9.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00057 
       Octanol/air (Koa) model:  0.000684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0202 
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  0.0519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3037 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.9637 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.380 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.016 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): 0.0319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.708E+004
      Log Koc:  4.940 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.086E-002  L/mol-sec
  Kb Half-Life at pH 8:     113.209  days   
  Kb Half-Life at pH 7:       3.100  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.705 (BCF = 5074)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      221.1  hours   (9.214 days)
    Half-Life from Model Lake :       2557  hours   (106.6 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.73  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0878          6.56         1000       
   Water     4.16            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

SimBioSys LASSO