InChI=1/C17H15FO2/c1-12-3-9-16(13(2)11-12)20-17(19)10-6-14-4-7-15(18)8-5-14/h3-11H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3691924
Empirical Formula:	C₁₇H₁₅FO₂
Molecular Weight:	270.2982
Nominal Mass:	270 Da
Average Mass:	270.2982 Da
Monoisotopic Mass:	270.105608 Da

Systematic Name:

2,4-dimethylphenyl 3-(4-fluorophenyl)prop-2-enoate

SMILES:

O=C(Oc1ccc(cc1C)C)C=Cc2ccc(F)cc2 Copy

InChI:

InChI=1/C17H15FO2/c1-12-3-9-16(13(2)11-12)20-17(19)10-6-14-4-7-15(18)8-5-14/h3-11H,1-2H3 Copy

InChIKey:

JSGTXFKIZNAYJU-UHFFFAOYAW

Std. InChI:

InChI=1S/C17H15FO2/c1-12-3-9-16(13(2)11-12)20-17(19)10-6-14-4-7-15(18)8-5-14/h3-11H,1-2H3 Copy

Std. InChIKey:

JSGTXFKIZNAYJU-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	5.00	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5	ACD/LogD (pH 7.4):	5
ACD/BCF (pH 5.5):	3730.8	ACD/BCF (pH 7.4):	3730.8
ACD/KOC (pH 5.5):	12539.78	ACD/KOC (pH 7.4):	12539.78
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.585	Molar Refractivity:	78.06 cm³
Molar Volume:	232.6 cm³	Polarizability:	30.94 10^-24cm³
Surface Tension:	41.2 dyne/cm	Density:	1.161 g/cm³
Flash Point:	190.1 °C	Enthalpy of Vaporization:	65.31 kJ/mol
Boiling Point:	402 °C at 760 mmHg	Vapour Pressure:	1.13E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-005  (Modified Grain method)
    Subcooled liquid VP: 9.65E-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):  1.265
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.133E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -4.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0924
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1854  (months      )
   Biowin4 (Primary Survey Model) :   3.5631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5507
 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):  0.0129 Pa (9.65E-005 mm Hg)
  Log Koa (Koawin est  ): 8.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00835 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0689 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  34.7289 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.696 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): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.444E+004
      Log Koc:  4.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.183E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.035  days   
  Kb Half-Life at pH 7:       2.684  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.049 (BCF = 1119)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      443.2  hours   (18.47 days)
    Half-Life from Model Lake :       4973  hours   (207.2 days)

 Removal In Wastewater Treatment:
    Total removal:              73.18  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.50  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.131           6.13         1000       
   Water     9.75            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  22.3            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

SimBioSys LASSO

RSC Databases