ChemSpider 2D Image | Ethylene ditosylate | C16H18O6S2

Ethylene ditosylate

  • Molecular FormulaC16H18O6S2
  • Average mass370.440 Da
  • Monoisotopic mass370.054474 Da
  • ChemSpider ID198671

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

1,2-Ethandiyl-bis(4-methylbenzolsulfonat) [German] [ACD/IUPAC Name]
1,2-Ethanediol, bis(4-methylbenzenesulfonate) [ACD/Index Name]
1,2-Ethanediyl bis(4-methylbenzenesulfonate) [ACD/IUPAC Name]
2-(((4-Methylphenyl)sulfonyl)oxy)ethyl 4-methylbenzenesulfonate
6315-52-2 [RN]
Bis(4-méthylbenzènesulfonate) de 1,2-éthanediyle [French] [ACD/IUPAC Name]
Ethane-1,2-diol di-p-toluenesulfonate
Ethane-1,2-diyl bis(4-methylbenzenesulfonate)
Ethylene di(p-toluenesulfonate)
Ethylene ditosylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03746_FLUKA [DBID]
296791_ALDRICH [DBID]
AIDS124301 [DBID]
AIDS-124301 [DBID]
BIM-0029358.P001 [DBID]
CBMicro_029350 [DBID]
NSC 21094 [DBID]
NSC21094 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 283.0±26.8 °C
Index of Refraction: 1.566
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.04
ACD/KOC (pH 5.5): 1274.97
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.04
ACD/KOC (pH 7.4): 1274.97
Polar Surface Area: 104 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 279.2±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  28.55
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.193E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6805
   Biowin2 (Non-Linear Model)     :   0.2502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2309  (months      )
   Biowin4 (Primary Survey Model) :   3.1762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1424
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6189
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 11.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0569 E-12 cm3/molecule-sec
      Half-Life =     2.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.045E+004
      Log Koc:  4.781 

 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 = 1.295 (BCF = 19.71)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.936E+007  hours   (3.307E+006 days)
    Half-Life from Model Lake : 8.657E+008  hours   (3.607E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00503         63.3         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.43e+003 hr




                    

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