ChemSpider 2D Image | Dimethyl 2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]terephthalate | C17H14N2O6S

Dimethyl 2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]terephthalate

  • Molecular FormulaC17H14N2O6S
  • Average mass374.368 Da
  • Monoisotopic mass374.057251 Da
  • ChemSpider ID931265

More details:

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

1,4-Benzenedicarboxylic acid, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-, dimethyl ester [ACD/Index Name]
2-[(1,1-Dioxydo-1,2-benzothiazol-3-yl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]terephthalate [ACD/IUPAC Name]
Dimethyl-2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]terephthalat [German] [ACD/IUPAC Name]
dimethyl 2-((1,1-dioxidobenzo[d]isothiazol-3(2H)-ylidene)amino)terephthalate
dimethyl 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]terephthalate
methyl 3-[(1,1-dioxobenzo[d]1,2-thiazolin-3-yl)amino]-4-(methoxycarbonyl)benzoate

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

BAS 08753717 [DBID]
MLS000049772 [DBID]
SMR000077856 [DBID]
ZINC00812677 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 574.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.5±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.34
ACD/KOC (pH 5.5): 1054.18
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.34
ACD/KOC (pH 7.4): 1054.18
Polar Surface Area: 120 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 256.2±7.0 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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-010  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  355.3
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.807E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -11.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6839
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1865
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0748
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 12.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3849 E-12 cm3/molecule-sec
      Half-Life =     2.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  603.9
      Log Koc:  2.781 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.286 (BCF = 1.931)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.862E+009  hours   (2.026E+008 days)
    Half-Life from Model Lake : 5.304E+010  hours   (2.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.2e-005        58.5         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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