InChI=1/C17H18ClN3O3S/c18-13-4-9-17(22)16(12-13)20-19-14-5-7-15(8-6-14)25(23,24)21-10-2-1-3-11-21/h4-9,12,19H,1-3,10-11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	5233191
Empirical Formula:	C₁₇H₁₈ClN₃O₃S
Molecular Weight:	379.8611
Nominal Mass:	379 Da
Average Mass:	379.8611 Da
Monoisotopic Mass:	379.075739 Da

Systematic Name:

4-chloro-6-{[4-(piperidin-1-ylsulfonyl)phenyl]hydrazono}cyclohexa-2,4-dien-1-one

SMILES:

O=S(=O)(c2ccc(NN=C1/C=C(/Cl)\C=C/C1=O)cc2)N3CCCCC3 Copy

InChI:

InChI=1/C17H18ClN3O3S/c18-13-4-9-17(22)16(12-13)20-19-14-5-7-15(8-6-14)25(23,24)21-10-2-1-3-11-21/h4-9,12,19H,1-3,10-11H2 Copy

InChIKey:

SBWXWYZOILOMRG-UHFFFAOYAE

Std. InChI:

InChI=1S/C17H18ClN3O3S/c18-13-4-9-17(22)16(12-13)20-19-14-5-7-15(8-6-14)25(23,24)21-10-2-1-3-11-21/h4-9,12,19H,1-3,10-11H2 Copy

Std. InChIKey:

SBWXWYZOILOMRG-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	2.60	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.6	ACD/LogD (pH 7.4):	2.59
ACD/BCF (pH 5.5):	55.39	ACD/BCF (pH 7.4):	54.88
ACD/KOC (pH 5.5):	615.97	ACD/KOC (pH 7.4):	610.32
#H bond acceptors:	6	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	78.43 Å²
Index of Refraction:	1.657	Molar Refractivity:	98.51 cm³
Molar Volume:	267.7 cm³	Polarizability:	39.05 10^-24cm³
Surface Tension:	56.9 dyne/cm	Density:	1.41 g/cm³
Flash Point:	270.2 °C	Enthalpy of Vaporization:	79.67 kJ/mol
Boiling Point:	523.1 °C at 760 mmHg	Vapour Pressure:	4.88E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  7.26
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3647 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 :   6.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.292E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4621
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1641  (months      )
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1491
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7728
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6373 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.817 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6486
      Log Koc:  3.812 

 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 = 1.779 (BCF = 60.1)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+008  hours   (7.161E+006 days)
    Half-Life from Model Lake : 1.875E+009  hours   (7.812E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00368         3.58         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.429           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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