InChI=1/C19H23Cl2NO4S2/c1-13(2)9-10-22(27(23,24)18-11-14(3)5-6-15(18)4)28(25,26)19-12-16(20)7-8-17(19)21/h5-8,11-13H,9-10H2,1-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4030255
Empirical Formula:	C₁₉H₂₃Cl₂NO₄S₂
Molecular Weight:	464.4262
Nominal Mass:	463 Da
Average Mass:	464.4262 Da
Monoisotopic Mass:	463.044554 Da

Systematic Name:

2,5-dichloro-N-[(2,5-dimethylphenyl)sulfonyl]-N-(3-methylbutyl)benzenesulfonamide

SMILES:

O=S(=O)(c1cc(Cl)ccc1Cl)N(CCC(C)C)S(=O)(=O)c2cc(ccc2C)C Copy

InChI:

InChI=1/C19H23Cl2NO4S2/c1-13(2)9-10-22(27(23,24)18-11-14(3)5-6-15(18)4)28(25,26)19-12-16(20)7-8-17(19)21/h5-8,11-13H,9-10H2,1-4H3 Copy

InChIKey:

XIBGMJQFXIUEDT-UHFFFAOYAU

Std. InChI:

InChI=1S/C19H23Cl2NO4S2/c1-13(2)9-10-22(27(23,24)18-11-14(3)5-6-15(18)4)28(25,26)19-12-16(20)7-8-17(19)21/h5-8,11-13H,9-10H2,1-4H3 Copy

Std. InChIKey:

XIBGMJQFXIUEDT-UHFFFAOYSA-N

Patents

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Predicted Properties

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

ACD/LogP:	6.02	# 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:	5	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	88.28 Å²
Index of Refraction:	1.576	Molar Refractivity:	115.01 cm³
Molar Volume:	347.4 cm³	Polarizability:	45.59 10^-24cm³
Surface Tension:	47.5 dyne/cm	Density:	1.336 g/cm³
Flash Point:	308 °C	Enthalpy of Vaporization:	87.48 kJ/mol
Boiling Point:	585.6 °C at 760 mmHg	Vapour Pressure:	1.07E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  0.01804
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0085265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -5.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2709
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6100  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7099  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4760
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5576
 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):  1.21E-007 Pa (9.09E-010 mm Hg)
  Log Koa (Koawin est  ): 10.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5095 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.774 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    :  3.478E+005
      Log Koc:  5.541 

 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 = 3.651 (BCF = 4478)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5349  hours   (222.9 days)
    Half-Life from Model Lake : 5.853E+004  hours   (2439 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0435          15.5         1000       
   Water     2.06            4.32e+003    1000       
   Soil      60.4            8.64e+003    1000       
   Sediment  37.5            3.89e+004    0          
     Persistence Time: 9.07e+003 hr

SimBioSys LASSO