InChI=1/C14H12F5N3O/c1-5-7(6(2)21(3)4)14(23)22(20-5)13-11(18)9(16)8(15)10(17)12(13)19/h1-4H3/b7-6-

Inherent Properties, Identifiers and References

ChemSpider ID:	2114395
Empirical Formula:	C₁₄H₁₂F₅N₃O
Molecular Weight:	333.2566
Nominal Mass:	333 Da
Average Mass:	333.2566 Da
Monoisotopic Mass:	333.090053 Da

Systematic Name:

(4Z)-4-(1-dimethylaminoethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

SMILES:

Fc1c(c(F)c(F)c(F)c1F)N2/N=C(\C(C2=O)=C(\N(C)C)C)C Copy

InChI:

InChI=1/C14H12F5N3O/c1-5-7(6(2)21(3)4)14(23)22(20-5)13-11(18)9(16)8(15)10(17)12(13)19/h1-4H3/b7-6- Copy

InChIKey:

SSQUTMXNFXNXLZ-SREVYHEPBZ

Std. InChI:

InChI=1S/C14H12F5N3O/c1-5-7(6(2)21(3)4)14(23)22(20-5)13-11(18)9(16)8(15)10(17)12(13)19/h1-4H3/b7-6- Copy

Std. InChIKey:

SSQUTMXNFXNXLZ-SREVYHEPSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.34	# of Rule of 5 Violations:	0
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:	2	Polar Surface Area:	35.91 Å²
Index of Refraction:	1.526	Molar Refractivity:	72.39 cm³
Molar Volume:	235.5 cm³	Polarizability:	28.7 10^-24cm³
Surface Tension:	29.6 dyne/cm	Density:	1.41 g/cm³
Flash Point:	156.3 °C	Enthalpy of Vaporization:	57.79 kJ/mol
Boiling Point:	334.9 °C at 760 mmHg	Vapour Pressure:	0.000124 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  5.966
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1503.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -8.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.6663
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1732  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2756
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5571
 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):  0.00465 Pa (3.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6821 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.966E+004
      Log Koc:  4.294 

 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 = 2.110 (BCF = 128.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.425E+006  hours   (2.261E+005 days)
    Half-Life from Model Lake : 5.919E+007  hours   (2.466E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000351        2.48         1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.751           3.89e+004    0          
     Persistence Time: 7.69e+003 hr

SimBioSys LASSO