InChI=1/C10H6BrF4NO/c11-8(9(17)10(13,14)15)5-16-7-3-1-6(12)2-4-7/h1-5,16H

Inherent Properties, Identifiers and References

ChemSpider ID:	2816241
Empirical Formula:	C₁₀H₆BrF₄NO
Molecular Weight:	312.0584
Nominal Mass:	311 Da
Average Mass:	312.0584 Da
Monoisotopic Mass:	310.956882 Da

Systematic Name:

3-bromo-1,1,1-trifluoro-4-[(4-fluorophenyl)amino]but-3-en-2-one

SMILES:

FC(F)(F)C(=O)C(Br)=CNc1ccc(F)cc1 Copy

InChI:

InChI=1/C10H6BrF4NO/c11-8(9(17)10(13,14)15)5-16-7-3-1-6(12)2-4-7/h1-5,16H Copy

InChIKey:

CJAXFZFBXOTSKW-UHFFFAOYAX

Std. InChI:

Copy

Std. InChIKey:

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Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	5.09	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.09	ACD/LogD (pH 7.4):	5.09
ACD/BCF (pH 5.5):	4361.43	ACD/BCF (pH 7.4):	4361.43
ACD/KOC (pH 5.5):	14022.96	ACD/KOC (pH 7.4):	14022.96
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	20.31 Å²
Index of Refraction:	1.546	Molar Refractivity:	57.87 cm³
Molar Volume:	182.7 cm³	Polarizability:	22.94 10^-24cm³
Surface Tension:	39 dyne/cm	Density:	1.707 g/cm³
Flash Point:	109.2 °C	Enthalpy of Vaporization:	49.45 kJ/mol
Boiling Point:	257 °C at 760 mmHg	Vapour Pressure:	0.0149 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000629  (Modified Grain method)
    Subcooled liquid VP: 0.00207 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):  158.3
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -6.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0045
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0509
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0702
 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):  0.276 Pa (0.00207 mm Hg)
  Log Koa (Koawin est  ): 8.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  0.000143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000392 
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5993 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.825 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.6
      Log Koc:  2.624 

 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 = 0.940 (BCF = 8.71)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.821E+005  hours   (7587 days)
    Half-Life from Model Lake : 1.987E+006  hours   (8.277E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.021           9.57         1000       
   Water     20.5            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  0.0986          3.89e+004    0          
     Persistence Time: 3.14e+003 hr

SimBioSys LASSO