InChI=1/C25H27F3N4OS/c26-25(27,28)34-22-9-4-8-21(16-22)17-24(33)31-12-5-11-30(14-15-31)19-23-29-10-13-32(23)18-20-6-2-1-3-7-20/h1-4,6-10,13,16H,5,11-12,14-15,17-19H2

Inherent Properties, Identifiers and References

ChemSpider ID:	3699823
Empirical Formula:	C₂₅H₂₇F₃N₄OS
Molecular Weight:	488.5683
Nominal Mass:	488 Da
Average Mass:	488.5683 Da
Monoisotopic Mass:	488.185766 Da

Systematic Name:

1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-({3-[(trifluoromethyl)sulfanyl]phenyl}acetyl)-1,4-diazepane

SMILES:

FC(F)(F)Sc1cccc(c1)CC(=O)N4CCCN(Cc2nccn2Cc3ccccc3)CC4 Copy

InChI:

InChI=1/C25H27F3N4OS/c26-25(27,28)34-22-9-4-8-21(16-22)17-24(33)31-12-5-11-30(14-15-31)19-23-29-10-13-32(23)18-20-6-2-1-3-7-20/h1-4,6-10,13,16H,5,11-12,14-15,17-19H2 Copy

InChIKey:

BTKQQYZFJDICHO-UHFFFAOYAI

Std. InChI:

InChI=1S/C25H27F3N4OS/c26-25(27,28)34-22-9-4-8-21(16-22)17-24(33)31-12-5-11-30(14-15-31)19-23-29-10-13-32(23)18-20-6-2-1-3-7-20/h1-4,6-10,13,16H,5,11-12,14-15,17-19H2 Copy

Std. InChIKey:

BTKQQYZFJDICHO-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	4.86	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.61	ACD/LogD (pH 7.4):	4.25
ACD/BCF (pH 5.5):	16.24	ACD/BCF (pH 7.4):	713.74
ACD/KOC (pH 5.5):	58.56	ACD/KOC (pH 7.4):	2573.58
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	66.67 Å²
Index of Refraction:	1.6	Molar Refractivity:	131.29 cm³
Molar Volume:	383.5 cm³	Polarizability:	52.05 10^-24cm³
Surface Tension:	44.9 dyne/cm	Density:	1.27 g/cm³
Flash Point:	308 °C	Enthalpy of Vaporization:	87.48 kJ/mol
Boiling Point:	585.6 °C at 760 mmHg	Vapour Pressure:	1.06E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-014  (Modified Grain method)
    Subcooled liquid VP: 3.9E-011 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):  0.113
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -14.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1822
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2447  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7222  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6255
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3747
 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):  5.2E-009 Pa (3.9E-011 mm Hg)
  Log Koa (Koawin est  ): 19.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  577 
       Octanol/air (Koa) model:  5.58E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.0581 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.356E+006
      Log Koc:  6.922 

 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 = 2.794 (BCF = 622.2)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.47E+013  hours   (1.446E+012 days)
    Half-Life from Model Lake : 3.785E+014  hours   (1.577E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       2.45e-006       1.53         1000       
   Water     3.53            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 8.63e+003 hr

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