InChI=1/C16H16BrClN2O4S2/c17-13-3-1-5-15(11-13)25(21,22)19-7-9-20(10-8-19)26(23,24)16-6-2-4-14(18)12-16/h1-6,11-12H,7-10H2

Inherent Properties, Identifiers and References

ChemSpider ID:	4006378
Empirical Formula:	C₁₆H₁₆BrClN₂O₄S₂
Molecular Weight:	479.7962
Nominal Mass:	478 Da
Average Mass:	479.7962 Da
Monoisotopic Mass:	477.94233 Da

Systematic Name:

1-[(3-bromophenyl)sulfonyl]-4-[(3-chlorophenyl)sulfonyl]piperazine

SMILES:

O=S(=O)(c1cccc(Br)c1)N3CCN(S(=O)(=O)c2cccc(Cl)c2)CC3 Copy

InChI:

InChI=1/C16H16BrClN2O4S2/c17-13-3-1-5-15(11-13)25(21,22)19-7-9-20(10-8-19)26(23,24)16-6-2-4-14(18)12-16/h1-6,11-12H,7-10H2 Copy

InChIKey:

XEAIZQDPHZDQQX-UHFFFAOYAR

Std. InChI:

InChI=1S/C16H16BrClN2O4S2/c17-13-3-1-5-15(11-13)25(21,22)19-7-9-20(10-8-19)26(23,24)16-6-2-4-14(18)12-16/h1-6,11-12H,7-10H2 Copy

Std. InChIKey:

XEAIZQDPHZDQQX-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	4.96	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.96	ACD/LogD (pH 7.4):	4.96
ACD/BCF (pH 5.5):	3477.51	ACD/BCF (pH 7.4):	3477.51
ACD/KOC (pH 5.5):	11924.33	ACD/KOC (pH 7.4):	11924.33
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	91.52 Å²
Index of Refraction:	1.647	Molar Refractivity:	105.89 cm³
Molar Volume:	291.2 cm³	Polarizability:	41.98 10^-24cm³
Surface Tension:	59.3 dyne/cm	Density:	1.647 g/cm³
Flash Point:	329 °C	Enthalpy of Vaporization:	91.95 kJ/mol
Boiling Point:	620.4 °C at 760 mmHg	Vapour Pressure:	2.55E-15 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-012  (Modified Grain method)
    Subcooled liquid VP: 5.46E-010 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):  1.872
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.858E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -9.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2264
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7963  (months      )
   Biowin4 (Primary Survey Model) :   2.8367  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3976
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8097
 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):  7.28E-008 Pa (5.46E-010 mm Hg)
  Log Koa (Koawin est  ): 12.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.2 
       Octanol/air (Koa) model:  0.935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2918 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.965 Hrs
   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    :  6.577E+004
      Log Koc:  4.818 

 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 = 1.745 (BCF = 55.61)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+008  hours   (5.497E+006 days)
    Half-Life from Model Lake : 1.439E+009  hours   (5.997E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0619          5.93         1000       
   Water     12              1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.463           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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