ChemSpider 2D Image | Dimethyl 5-acetamido-3-methyl-2,4-thiophenedicarboxylate | C11H13NO5S

Dimethyl 5-acetamido-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC11H13NO5S
  • Average mass271.290 Da
  • Monoisotopic mass271.051453 Da
  • ChemSpider ID571924

More details:

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

2,4-Thiophenedicarboxylic acid, 5-(acetylamino)-3-methyl-, dimethyl ester [ACD/Index Name]
5-Acétamido-3-méthyl-2,4-thiophènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-acetamido-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Dimethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
Dimethyl-5-acetamido-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
313552-58-8 [RN]
5-Acetylamino-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester
5-Acetylamino-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester
AC1LCXH7
AGN-PC-0JUHHB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36005028 [DBID]
BAS 00311391 [DBID]
EU-0001844 [DBID]
MLS000079406 [DBID]
SMR000034126 [DBID]
ZINC04141533 [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: 437.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.2±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.52
    ACD/KOC (pH 5.5): 373.38
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.52
    ACD/KOC (pH 7.4): 373.38
    Polar Surface Area: 110 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 204.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-007  (Modified Grain method)
    Subcooled liquid VP: 6.2E-006 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):  1918
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.328E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2316
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7510  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7618
   Biowin6 (MITI Non-Linear Model):   0.6979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0014
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000827 Pa (6.2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9595 E-12 cm3/molecule-sec
      Half-Life =     1.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.176 (BCF = 1.5)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.262E+009  hours   (2.609E+008 days)
    Half-Life from Model Lake : 6.831E+010  hours   (2.846E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.93e-006       43.1         1000       
   Water     33.3            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 619 hr

    Click to predict properties on the Chemicalize site


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