Found 1435 results

Search term: MF = 'C_{19}H_{20}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | Ethyl 4,5-dimethyl-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}-3-thiophenecarboxylate | C19H20N2O4S2

Ethyl 4,5-dimethyl-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC19H20N2O4S2
  • Average mass404.503 Da
  • Monoisotopic mass404.086456 Da
  • ChemSpider ID2153563

More details:

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

3-Thiophenecarboxylic acid, 2-[[2-(3,4-dihydro-3-oxo-2H-1,4-benzothiazin-2-yl)acetyl]amino]-4,5-dimethyl-, ethyl ester [ACD/Index Name]
4,5-Diméthyl-2-{[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acétyl]amino}-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4,5-dimethyl-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 4,5-dimethyl-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}thiophene-3-carboxylate
Ethyl-4,5-dimethyl-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
302804-36-0 [RN]
ethyl 4,5-dimethyl-2-(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamido)thiophene-3-carboxylate
ethyl 4,5-dimethyl-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]thiophene-3-carboxylate
ethyl 4,5-dimethyl-2-[2-(3-oxo(2H,4H-benzo[e]1,4-thiazin-2-yl))acetylamino]thi ophene-3-carboxylate
ethyl 4,5-dimethyl-2-[2-(3-oxo(2H,4H-benzo[e]1,4-thiazin-2-yl))acetylamino]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01292647 [DBID]
BIM-0039019.P001 [DBID]
CBMicro_038870 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 646.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 344.9±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 507.99
    ACD/KOC (pH 5.5): 3009.20
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 507.99
    ACD/KOC (pH 7.4): 3009.20
    Polar Surface Area: 138 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 303.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-015  (Modified Grain method)
    Subcooled liquid VP: 5.68E-012 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):  7.526
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.266E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -14.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2588
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1874  (months      )
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3332
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2412
 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):  7.57E-010 Pa (5.68E-012 mm Hg)
  Log Koa (Koawin est  ): 17.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E+003 
       Octanol/air (Koa) model:  1.05E+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 = 119.3341 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 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    :  5954
      Log Koc:  3.775 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.628 (BCF = 42.43)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+013  hours   (8.232E+011 days)
    Half-Life from Model Lake : 2.155E+014  hours   (8.981E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       9.41e-005       2.15         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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