ChemSpider 2D Image | MFCD00796301 | C24H16N2O6S2

MFCD00796301

  • Molecular FormulaC24H16N2O6S2
  • Average mass492.524 Da
  • Monoisotopic mass492.044983 Da
  • ChemSpider ID1665550

More details:

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

1,3-Phenylen-bis[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetat] [German] [ACD/IUPAC Name]
1,3-Phenylene bis[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetate] [ACD/IUPAC Name]
3(2H)-Benzothiazoleacetic acid, 2-oxo-, 1,3-phenylene ester [ACD/Index Name]
3-{[2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]oxy}phenyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
Bis[(2-oxo-1,3-benzothiazol-3(2H)-yl)acétate] de 1,3-phénylène [French] [ACD/IUPAC Name]
MFCD00796301
(2-OXO-BENZOTHIAZOL-3-YL)-ACETIC ACID 3-((2-OXO-BENZOTHIAZOL-3-YL)-ACO)-PH ESTER

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 726.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 393.0±35.7 °C
Index of Refraction: 1.703
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 731.74
ACD/KOC (pH 5.5): 3907.57
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 731.74
ACD/KOC (pH 7.4): 3907.57
Polar Surface Area: 144 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 327.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-016  (Modified Grain method)
    Subcooled liquid VP: 6.57E-013 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):  0.1015
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.061E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0205
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0448
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0866
 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):  8.76E-011 Pa (6.57E-013 mm Hg)
  Log Koa (Koawin est  ): 12.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+004 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8459 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.192 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    :  5465
      Log Koc:  3.738 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.527E+001  L/mol-sec
  Kb Half-Life at pH 8:       7.619  hours  
  Kb Half-Life at pH 7:       3.175  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.813 (BCF = 650.4)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.249E+007  hours   (5.206E+005 days)
    Half-Life from Model Lake : 1.363E+008  hours   (5.679E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.256           14.4         1000       
   Water     12.6            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

Click to predict properties on the Chemicalize site


Advertisement