ChemSpider 2D Image | Taurolidine | C7H16N4O4S2

Taurolidine

  • Molecular FormulaC7H16N4O4S2
  • Average mass284.356 Da
  • Monoisotopic mass284.061310 Da
  • ChemSpider ID27486

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,1',1'-Tétraoxyde de 4,4'-méthylènebis(1,2,4-thiadiazinane) [French] [ACD/IUPAC Name]
19388-87-5 [RN]
243-016-5 [EINECS]
2H-1,2,4-Thiadiazine, 4,4'-methylenebis[tetrahydro-, 1,1,1',1'-tetraoxide [ACD/Index Name]
4,4'-methanediylbis(1,2,4-thiadiazinane) 1,1,1',1'-tetraoxide
4,4'-Methylenbis(1,2,4-thiadiazinan)-1,1,1',1'-tetraoxid [German] [ACD/IUPAC Name]
4,4'-Methylenebis(1,2,4-thiadiazinane) 1,1,1',1'-tetraoxide [ACD/IUPAC Name]
4,4'-Methylenebis(perhydro-1,2,4-thiadiazine 1,1-dioxide)
4,4'-Methylenebis(tetrahydro-1,2,4-sulfadiazine 1,1-dioxide)
4,4'-Methylenebis(tetrahydro-1,2,4-thiadiazine) 1,1,1',1'-tetraoxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2885 [DBID]
  • Experimental Physico-chemical Properties

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 471.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.8±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 63.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.55
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 116 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 193.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-008  (Modified Grain method)
    MP  (exp database):  156 deg C
    Subcooled liquid VP: 4.73E-007 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):  1e+006
       log Kow used: -3.86 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.119E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.86  (KowWin est)
  Log Kaw used:  -7.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2017
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0612  (months      )
   Biowin4 (Primary Survey Model) :   2.8615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1357
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0077
 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):  6.31E-005 Pa (4.73E-007 mm Hg)
  Log Koa (Koawin est  ): 3.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 413.6346 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.618 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.6
      Log Koc:  2.011 

 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: -3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.234E+006  hours   (9.307E+004 days)
    Half-Life from Model Lake : 2.437E+007  hours   (1.015E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00817         0.621        1000       
   Water     50.8            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  0.0987          1.3e+004     0          
     Persistence Time: 1.04e+003 hr

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