InChI=1/C15H11F3O2/c1-20-13-7-5-10(6-8-13)14(19)11-3-2-4-12(9-11)15(16,17)18/h2-9H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	63245
Empirical Formula:	C₁₅H₁₁F₃O₂
Molecular Weight:	280.2418
Nominal Mass:	280 Da
Average Mass:	280.2418 Da
Monoisotopic Mass:	280.071114 Da

Systematic Name:

(4-methoxyphenyl)[3-(trifluoromethyl)phenyl]methanone

SMILES:

FC(F)(F)c2cccc(C(=O)c1ccc(OC)cc1)c2 Copy

InChI:

InChI=1/C15H11F3O2/c1-20-13-7-5-10(6-8-13)14(19)11-3-2-4-12(9-11)15(16,17)18/h2-9H,1H3 Copy

InChIKey:

MJDGFIOMTNMZTJ-UHFFFAOYAD

Std. InChI:

InChI=1S/C15H11F3O2/c1-20-13-7-5-10(6-8-13)14(19)11-3-2-4-12(9-11)15(16,17)18/h2-9H,1H3 Copy

Std. InChIKey:

MJDGFIOMTNMZTJ-UHFFFAOYSA-N

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Identifiers

Predicted Properties

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

ACD/LogP:	4.29	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.29	ACD/LogD (pH 7.4):	4.29
ACD/BCF (pH 5.5):	1067.65	ACD/BCF (pH 7.4):	1067.65
ACD/KOC (pH 5.5):	5120.94	ACD/KOC (pH 7.4):	5120.94
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.513	Molar Refractivity:	67.7 cm³
Molar Volume:	225 cm³	Polarizability:	26.84 10^-24cm³
Surface Tension:	33.3 dyne/cm	Density:	1.245 g/cm³
Flash Point:	165.2 °C	Enthalpy of Vaporization:	60.47 kJ/mol
Boiling Point:	359.2 °C at 760 mmHg	Vapour Pressure:	2.42E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  4.209
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.957E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -4.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2324
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9863  (months      )
   Biowin4 (Primary Survey Model) :   3.2239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3097
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2208
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 8.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  9.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.00739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7898 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5473
      Log Koc:  3.738 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.687 (BCF = 48.65)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      983.8  hours   (40.99 days)
    Half-Life from Model Lake : 1.087E+004  hours   (453 days)

 Removal In Wastewater Treatment:
    Total removal:              39.44  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.01  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       0.276           12.3         1000       
   Water     12.7            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  6.02            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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