ChemSpider 2D Image | Ethyl 4-[(7-fluoro-1,1-dioxido-1,4,2-benzodithiazin-3-yl)amino]benzoate | C16H13FN2O4S2

Ethyl 4-[(7-fluoro-1,1-dioxido-1,4,2-benzodithiazin-3-yl)amino]benzoate

  • Molecular FormulaC16H13FN2O4S2
  • Average mass380.414 Da
  • Monoisotopic mass380.030060 Da
  • ChemSpider ID1808191

More details:

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

4-[(7-Fluoro-1,1-dioxydo-1,4,2-benzodithiazin-3-yl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(7-fluoro-1,1-dioxido-1,4,2-benzodithiazin-3-yl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(7-fluoro-1,1-dioxido-1,4,2-benzodithiazin-3-yl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(7-fluor-1,1-dioxido-1,4,2-benzodithiazin-3-yl)amino]benzoat [German] [ACD/IUPAC Name]
ZINC04522086

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

MLS000568112 [DBID]
SMR000154434 [DBID]
ZINC03306692 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 565.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.7±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.33
ACD/KOC (pH 5.5): 825.12
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.33
ACD/KOC (pH 7.4): 825.12
Polar Surface Area: 119 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 254.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  54.53
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3031
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9568  (months      )
   Biowin4 (Primary Survey Model) :   3.4329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1088
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0085
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3587 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6814
      Log Koc:  3.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.986 (BCF = 9.689)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.716E+008  hours   (3.215E+007 days)
    Half-Life from Model Lake : 8.417E+009  hours   (3.507E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.000485        15.7         1000       
   Water     19.4            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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