ChemSpider 2D Image | Methyl 2-({[2-methyl-1,1-dioxido-5-(2-thienyl)-2H-1,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate | C17H15N3O5S2

Methyl 2-({[2-methyl-1,1-dioxido-5-(2-thienyl)-2H-1,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate

  • Molecular FormulaC17H15N3O5S2
  • Average mass405.448 Da
  • Monoisotopic mass405.045319 Da
  • ChemSpider ID13146009

More details:

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

2-({[2-Méthyl-1,1-dioxydo-5-(2-thiényl)-2H-1,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[2-methyl-1,1-dioxido-5-(2-thienyl)-2H-1,2,6-thiadiazin-3-yl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[2-methyl-1,1-dioxido-5-(2-thienyl)-2H-1,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({[2-methyl-1,1-dioxido-5-(2-thienyl)-2H-1,2,6-thiadiazin-3-yl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
2-[(2-Methyl-1,1-dioxo-5-thiophen-2-yl-1,2-dihydro-1λ*6*-[1,2,6]thiadiazine-3-carbonyl)-amino]-benzoic acid methyl ester
methyl 2-[(2-methyl-1,1-dioxo-5-(2-thienyl)-1,2,6-thiadiazin-3-yl)carbonylamino]benzoate

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 103.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.30
ACD/KOC (pH 5.5): 267.79
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.30
ACD/KOC (pH 7.4): 267.79
Polar Surface Area: 142 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 275.0±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.04E-011 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):  0.007577
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -11.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9389
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0408
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4606
 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):  8.05E-009 Pa (6.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  7.62E+005 
   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 =  54.4323 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.358 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2512
      Log Koc:  3.400 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.325 (BCF = 2.112e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.415E+010  hours   (1.84E+009 days)
    Half-Life from Model Lake : 4.817E+011  hours   (2.007E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0024          4.58         1000       
   Water     2.17            900          1000       
   Soil      42.6            1.8e+003     1000       
   Sediment  55.2            8.1e+003     0          
     Persistence Time: 3.78e+003 hr

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