InChI=1/C23H20ClN3S/c1-16-8-10-19(11-9-16)22-25-26-23(27(22)21-14-12-20(24)13-15-21)28-17(2)18-6-4-3-5-7-18/h3-15,17H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4027173
Empirical Formula:	C₂₃H₂₀ClN₃S
Molecular Weight:	405.943
Nominal Mass:	405 Da
Average Mass:	405.943 Da
Monoisotopic Mass:	405.106645 Da

Systematic Name:

4-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(1-phenylethyl)sulfanyl]-4H-1,2,4-triazole

SMILES:

Clc4ccc(n2c(nnc2SC(c1ccccc1)C)c3ccc(cc3)C)cc4 Copy

InChI:

InChI=1/C23H20ClN3S/c1-16-8-10-19(11-9-16)22-25-26-23(27(22)21-14-12-20(24)13-15-21)28-17(2)18-6-4-3-5-7-18/h3-15,17H,1-2H3 Copy

InChIKey:

VTUCOCQTLQEARK-UHFFFAOYAQ

Std. InChI:

InChI=1S/C23H20ClN3S/c1-16-8-10-19(11-9-16)22-25-26-23(27(22)21-14-12-20(24)13-15-21)28-17(2)18-6-4-3-5-7-18/h3-15,17H,1-2H3 Copy

Std. InChIKey:

VTUCOCQTLQEARK-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	8.23	# of Rule of 5 Violations:	1
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:	3	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	56.01 Å²
Index of Refraction:	1.648	Molar Refractivity:	120.45 cm³
Molar Volume:	330.9 cm³	Polarizability:	47.75 10^-24cm³
Surface Tension:	45.6 dyne/cm	Density:	1.22 g/cm³
Flash Point:	303.5 °C	Enthalpy of Vaporization:	86.54 kJ/mol
Boiling Point:	578.2 °C at 760 mmHg	Vapour Pressure:	2.29E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-009 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):  0.001898
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5546
   Biowin2 (Non-Linear Model)     :   0.0835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0426  (months      )
   Biowin4 (Primary Survey Model) :   3.0331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3504
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0069
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 17.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  9.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3026 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.282E+007
      Log Koc:  7.862 

 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 = 4.501 (BCF = 3.166e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+009  hours   (4.509E+007 days)
    Half-Life from Model Lake : 1.181E+010  hours   (4.919E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00134         10.1         1000       
   Water     1.24            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

SimBioSys LASSO