InChI=1/C16H12Cl2N4S/c1-11-10-23-16(21-12-5-6-14(17)15(18)8-12)22(11)20-9-13-4-2-3-7-19-13/h2-10H,1H3/b20-9+,21-16-

Inherent Properties, Identifiers and References

ChemSpider ID:	7883569
Empirical Formula:	C₁₆H₁₂Cl₂N₄S
Molecular Weight:	363.2643
Nominal Mass:	362 Da
Average Mass:	363.2643 Da
Monoisotopic Mass:	362.015972 Da

Systematic Name:

(2Z)-2-[(3,4-dichlorophenyl)imino]-4-methyl-N-[(E)-pyridin-2-ylmethylidene]-1,3-thiazol-3(2H)-amine

SMILES:

Clc3c(Cl)cc(\N=C2/S\C=C(/N2\N=C\c1ncccc1)C)cc3 Copy

InChI:

InChI=1/C16H12Cl2N4S/c1-11-10-23-16(21-12-5-6-14(17)15(18)8-12)22(11)20-9-13-4-2-3-7-19-13/h2-10H,1H3/b20-9+,21-16- Copy

InChIKey:

LDWLVNNSIRXJAG-GVIZQGAVBY

Std. InChI:

InChI=1S/C16H12Cl2N4S/c1-11-10-23-16(21-12-5-6-14(17)15(18)8-12)22(11)20-9-13-4-2-3-7-19-13/h2-10H,1H3/b20-9+,21-16- Copy

Std. InChIKey:

LDWLVNNSIRXJAG-GVIZQGAVSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	5.25	# 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:	4	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	66.15 Å²
Index of Refraction:	1.677	Molar Refractivity:	98.582 cm³
Molar Volume:	261.82 cm³	Polarizability:	39.081 10^-24cm³
Surface Tension:	51.332 dyne/cm	Density:	1.387 g/cm³
Flash Point:	275.501 °C	Enthalpy of Vaporization:	80.756 kJ/mol
Boiling Point:	531.929 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-009  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  77.61
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  754.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0552
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7690  (months      )
   Biowin4 (Primary Survey Model) :   2.9742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3354
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1154
 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):  4.49E-005 Pa (3.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0668 
       Octanol/air (Koa) model:  19.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2331 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.243 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.966E+006
      Log Koc:  6.294 

 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 = 2.115 (BCF = 130.2)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.028E+008  hours   (3.345E+007 days)
    Half-Life from Model Lake : 8.758E+009  hours   (3.649E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       2.9e-005        3.78         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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