InChI=1/C6H16N2O4S2/c1-13(9)7-11-5-3-4-6-12-8-14(2)10/h7-8H,3-6H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	271626
Empirical Formula:	C₆H₁₆N₂O₄S₂
Molecular Weight:	244.3322
Nominal Mass:	244 Da
Average Mass:	244.3322 Da
Monoisotopic Mass:	244.055147 Da

Systematic Name:

N,N'-[butane-1,4-diylbis(oxy)]dimethanesulfinamide

SMILES:

O=S(NOCCCCONS(=O)C)C Copy

InChI:

InChI=1/C6H16N2O4S2/c1-13(9)7-11-5-3-4-6-12-8-14(2)10/h7-8H,3-6H2,1-2H3 Copy

InChIKey:

DPRCVBQXDXDXGP-UHFFFAOYAS

Std. InChI:

InChI=1S/C6H16N2O4S2/c1-13(9)7-11-5-3-4-6-12-8-14(2)10/h7-8H,3-6H2,1-2H3 Copy

Std. InChIKey:

DPRCVBQXDXDXGP-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	-1.51	# of Rule of 5 Violations:	0
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:	6	#H bond donors:	2
#Freely Rotating Bonds:	7	Polar Surface Area:	97.5 Å²
Index of Refraction:	1.572	Molar Refractivity:	58.25 cm³
Molar Volume:	176.9 cm³	Polarizability:	23.09 10^-24cm³
Surface Tension:	67.9 dyne/cm	Density:	1.38 g/cm³
Flash Point:	197.3 °C	Enthalpy of Vaporization:	65.37 kJ/mol
Boiling Point:	402.6 °C at 760 mmHg	Vapour Pressure:	1.09E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 1.67E-005 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):  1686
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -15.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6312
   Biowin2 (Non-Linear Model)     :   0.3868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 15.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3613 E-12 cm3/molecule-sec
      Half-Life =     1.995 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222.1
      Log Koc:  2.347 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+014  hours   (5.195E+012 days)
    Half-Life from Model Lake :  1.36E+015  hours   (5.667E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.08e-010       47.9         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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