InChI=1/C22H24Cl2N4O2S/c1-29-18-8-6-17(7-9-18)28-21(14-30-20-10-5-16(23)13-19(20)24)25-27(22(28)31)15-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14-15H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3651350
Empirical Formula:	C₂₂H₂₄Cl₂N₄O₂S
Molecular Weight:	479.4226
Nominal Mass:	478 Da
Average Mass:	479.4226 Da
Monoisotopic Mass:	478.099701 Da

Systematic Name:

5-[(2,4-dichlorophenoxy)methyl]-4-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

SMILES:

Clc4ccc(OCC\2=N\N(C(=S)N/2c1ccc(OC)cc1)CN3CCCCC3)c(Cl)c4 Copy

InChI:

InChI=1/C22H24Cl2N4O2S/c1-29-18-8-6-17(7-9-18)28-21(14-30-20-10-5-16(23)13-19(20)24)25-27(22(28)31)15-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14-15H2,1H3 Copy

InChIKey:

TXCRHHQIJRUZQT-UHFFFAOYAQ

Std. InChI:

InChI=1S/C22H24Cl2N4O2S/c1-29-18-8-6-17(7-9-18)28-21(14-30-20-10-5-16(23)13-19(20)24)25-27(22(28)31)15-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14-15H2,1H3 Copy

Std. InChIKey:

TXCRHHQIJRUZQT-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	5.11	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	4.91	ACD/LogD (pH 7.4):	5.11
ACD/BCF (pH 5.5):	2861.49	ACD/BCF (pH 7.4):	4479.06
ACD/KOC (pH 5.5):	9112.25	ACD/KOC (pH 7.4):	14263.29
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	72.63 Å²
Index of Refraction:	1.653	Molar Refractivity:	127.78 cm³
Molar Volume:	348.9 cm³	Polarizability:	50.65 10^-24cm³
Surface Tension:	49.1 dyne/cm	Density:	1.37 g/cm³
Flash Point:	308.2 °C	Enthalpy of Vaporization:	87.53 kJ/mol
Boiling Point:	586 °C at 760 mmHg	Vapour Pressure:	1.02E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-013  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  0.000135
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014569 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 :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4232
   Biowin2 (Non-Linear Model)     :   0.0539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3012  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0142
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5508
 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):  1.13E-008 Pa (8.5E-011 mm Hg)
  Log Koa (Koawin est  ): 16.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  265 
       Octanol/air (Koa) model:  6.12E+003 
   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 = 308.8304 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.936 Min
   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    :  6.905E+004
      Log Koc:  4.839 

 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 = 3.401 (BCF = 2518)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+007  hours   (5.087E+005 days)
    Half-Life from Model Lake : 1.332E+008  hours   (5.55E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00355         0.831        1000       
   Water     0.753           4.32e+003    1000       
   Soil      39.9            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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