ChemSpider 2D Image | 2-({6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-1,1-dioxido-5,8-dioxo-3,4,5,8-tetrahydro-2H-1,4-benzothiazin-7-yl}amino)ethanesulfonate | C20H27N2O7S2

2-({6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-1,1-dioxido-5,8-dioxo-3,4,5,8-tetrahydro-2H-1,4-benzothiazin-7-yl}amino)ethanesulfonate

  • Molecular FormulaC20H27N2O7S2
  • Average mass471.568 Da
  • Monoisotopic mass471.126526 Da
  • ChemSpider ID9707713

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

2-({6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-1,1-dioxido-5,8-dioxo-3,4,5,8-tetrahydro-2H-1,4-benzothiazin-7-yl}amino)ethanesulfonate [ACD/IUPAC Name]
2-({6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-1,1-dioxido-5,8-dioxo-3,4,5,8-tetrahydro-2H-1,4-benzothiazin-7-yl}amino)ethansulfonat [German] [ACD/IUPAC Name]
2-({6-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-5,8-dioxo-1,1-dioxydo-3,4,5,8-tétrahydro-2H-1,4-benzothiazin-7-yl}amino)éthanesulfonate [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4,5,8-tetrahydro-1,1-dioxido-5,8-dioxo-2H-1,4-benzothiazin-7-yl]amino]-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -3.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-019  (Modified Grain method)
    Subcooled liquid VP: 3.57E-016 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):  17.08
       log Kow used: 2.05 (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-acid
       Vinyl/Allyl Sulfones-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -20.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9523
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0916
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0890
 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):  4.76E-014 Pa (3.57E-016 mm Hg)
  Log Koa (Koawin est  ): 22.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+007 
       Octanol/air (Koa) model:  1.01E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.2273 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.926 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.312500 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.900 Min
   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    :  180.8
      Log Koc:  2.257 

 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: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+019  hours   (7.975E+017 days)
    Half-Life from Model Lake : 2.088E+020  hours   (8.7E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       3.48e-006       0.22         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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