InChI=1/C21H20F3N3/c22-21(23,24)19-3-1-2-16(13-19)20(27-10-8-25-9-11-27)17-4-5-18-14-26-7-6-15(18)12-17/h1-7,12-14,20,25H,8-11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2785684
Empirical Formula:	C₂₁H₂₀F₃N₃
Molecular Weight:	371.3988
Nominal Mass:	371 Da
Average Mass:	371.3988 Da
Monoisotopic Mass:	371.160932 Da

Systematic Name:

6-{piperazin-1-yl[3-(trifluoromethyl)phenyl]methyl}isoquinoline

SMILES:

FC(F)(F)c1cc(ccc1)C(c3cc2ccncc2cc3)N4CCNCC4 Copy

InChI:

InChI=1/C21H20F3N3/c22-21(23,24)19-3-1-2-16(13-19)20(27-10-8-25-9-11-27)17-4-5-18-14-26-7-6-15(18)12-17/h1-7,12-14,20,25H,8-11H2 Copy

InChIKey:

YRGPKPXXJQGKNX-UHFFFAOYAJ

Std. InChI:

InChI=1S/C21H20F3N3/c22-21(23,24)19-3-1-2-16(13-19)20(27-10-8-25-9-11-27)17-4-5-18-14-26-7-6-15(18)12-17/h1-7,12-14,20,25H,8-11H2 Copy

Std. InChIKey:

YRGPKPXXJQGKNX-UHFFFAOYSA-N

Patents

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Predicted Properties

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

ACD/LogP:	3.16	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.04	ACD/LogD (pH 7.4):	1.59
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	4.03
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	33.88
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	19.37 Å²
Index of Refraction:	1.588	Molar Refractivity:	99.84 cm³
Molar Volume:	296.5 cm³	Polarizability:	39.58 10^-24cm³
Surface Tension:	43.8 dyne/cm	Density:	1.252 g/cm³
Flash Point:	233.5 °C	Enthalpy of Vaporization:	72.36 kJ/mol
Boiling Point:	462.5 °C at 760 mmHg	Vapour Pressure:	9.79E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-007 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):  23.32
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0011
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2409
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4627
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 15.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  1.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6441 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.431E+006
      Log Koc:  6.926 

 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 = 2.278 (BCF = 189.5)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.233E+010  hours   (1.347E+009 days)
    Half-Life from Model Lake : 3.527E+011  hours   (1.47E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       2.3e-007        3.14         1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 8e+003 hr

SimBioSys LASSO