InChI=1/C23H17Cl2N3S/c1-16(17-7-11-19(24)12-8-17)27-28(21-5-3-2-4-6-21)23-26-22(15-29-23)18-9-13-20(25)14-10-18/h2-15H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3315768
Empirical Formula:	C₂₃H₁₇Cl₂N₃S
Molecular Weight:	438.3722
Nominal Mass:	437 Da
Average Mass:	438.3722 Da
Monoisotopic Mass:	437.052023 Da

Systematic Name:

4-(4-chlorophenyl)-2-{2-[1-(4-chlorophenyl)ethylidene]-1-phenylhydrazino}-1,3-thiazole

SMILES:

Clc4ccc(C(=NN(c1nc(cs1)c2ccc(Cl)cc2)c3ccccc3)C)cc4 Copy

InChI:

InChI=1/C23H17Cl2N3S/c1-16(17-7-11-19(24)12-8-17)27-28(21-5-3-2-4-6-21)23-26-22(15-29-23)18-9-13-20(25)14-10-18/h2-15H,1H3 Copy

InChIKey:

BSUMNSMJNFPABD-UHFFFAOYAX

Std. InChI:

InChI=1S/C23H17Cl2N3S/c1-16(17-7-11-19(24)12-8-17)27-28(21-5-3-2-4-6-21)23-26-22(15-29-23)18-9-13-20(25)14-10-18/h2-15H,1H3 Copy

Std. InChIKey:

BSUMNSMJNFPABD-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	7.34	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.34	ACD/LogD (pH 7.4):	7.34
ACD/BCF (pH 5.5):	221273.41	ACD/BCF (pH 7.4):	223329.02
ACD/KOC (pH 5.5):	232444.7	ACD/KOC (pH 7.4):	234604.09
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	56.73 Å²
Index of Refraction:	1.655	Molar Refractivity:	125.24 cm³
Molar Volume:	341 cm³	Polarizability:	49.64 10^-24cm³
Surface Tension:	47.7 dyne/cm	Density:	1.28 g/cm³
Flash Point:	302.8 °C	Enthalpy of Vaporization:	86.4 kJ/mol
Boiling Point:	577.1 °C at 760 mmHg	Vapour Pressure:	2.57E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  7.57e-005
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -8.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3021
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8392  (months      )
   Biowin4 (Primary Survey Model) :   2.8895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4642
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1659
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  3.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1557 E-12 cm3/molecule-sec
      Half-Life =     0.662 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.199E+007
      Log Koc:  7.342 

 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 = 2.581 (BCF = 381.2)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+007  hours   (6.059E+005 days)
    Half-Life from Model Lake : 1.586E+008  hours   (6.61E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0528          15.9         1000       
   Water     1.25            1.44e+003    1000       
   Soil      37.1            2.88e+003    1000       
   Sediment  61.6            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

SimBioSys LASSO