InChI=1/C23H20ClN3O3S2/c1-15-13-17(24)14-20-21(15)26(2)23(31-20)25-22(28)16-9-11-19(12-10-16)32(29,30)27(3)18-7-5-4-6-8-18/h4-14H,1-3H3/b25-23-

Inherent Properties, Identifiers and References

ChemSpider ID:	2817263
Empirical Formula:	C₂₃H₂₀ClN₃O₃S₂
Molecular Weight:	486.0062
Nominal Mass:	485 Da
Average Mass:	486.0062 Da
Monoisotopic Mass:	485.063459 Da

Systematic Name:

N-[(2Z)-6-chloro-3,4-dimethyl-1,3-benzothiazol-2(3H)-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide

SMILES:

O=S(=O)(N(c1ccccc1)C)c2ccc(cc2)C(=O)/N=C4\Sc3cc(Cl)cc(c3N4C)C Copy

InChI:

InChI=1/C23H20ClN3O3S2/c1-15-13-17(24)14-20-21(15)26(2)23(31-20)25-22(28)16-9-11-19(12-10-16)32(29,30)27(3)18-7-5-4-6-8-18/h4-14H,1-3H3/b25-23- Copy

InChIKey:

YUTJFXVXXXNFHZ-BZZOAKBMBQ

Std. InChI:

InChI=1S/C23H20ClN3O3S2/c1-15-13-17(24)14-20-21(15)26(2)23(31-20)25-22(28)16-9-11-19(12-10-16)32(29,30)27(3)18-7-5-4-6-8-18/h4-14H,1-3H3/b25-23- Copy

Std. InChIKey:

YUTJFXVXXXNFHZ-BZZOAKBMSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	4.73	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.73	ACD/LogD (pH 7.4):	4.73
ACD/BCF (pH 5.5):	2320.14	ACD/BCF (pH 7.4):	2320.14
ACD/KOC (pH 5.5):	8925.46	ACD/KOC (pH 7.4):	8925.46
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	103.73 Å²
Index of Refraction:	1.668	Molar Refractivity:	131.77 cm³
Molar Volume:	353.5 cm³	Polarizability:	52.24 10^-24cm³
Surface Tension:	52.9 dyne/cm	Density:	1.37 g/cm³
Flash Point:	351.2 °C	Enthalpy of Vaporization:	96.75 kJ/mol
Boiling Point:	657.1 °C at 760 mmHg	Vapour Pressure:	3.83E-17 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-014  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.005135
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36577 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5329
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9740  (months      )
   Biowin4 (Primary Survey Model) :   3.0508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6451
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2050
 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):  2.08E-009 Pa (1.56E-011 mm Hg)
  Log Koa (Koawin est  ): 17.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+003 
       Octanol/air (Koa) model:  4.11E+004 
   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 = 170.2956 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.927895 E-17 cm3/molecule-sec
      Half-Life =     1.235 Days (at 7E11 mol/cm3)
      Half-Life =     29.641 Hrs
   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    :  2.206E+006
      Log Koc:  6.344 

 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 = 3.072 (BCF = 1179)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+011  hours   (4.636E+009 days)
    Half-Life from Model Lake : 1.214E+012  hours   (5.058E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00431         1.43         1000       
   Water     6.95            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17              1.3e+004     0          
     Persistence Time: 3.13e+003 hr

SimBioSys LASSO