ChemSpider 2D Image | Methyl 2-acetamido-5-methyl-3-thiophenecarboxylate | C9H11NO3S

Methyl 2-acetamido-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC9H11NO3S
  • Average mass213.253 Da
  • Monoisotopic mass213.045959 Da
  • ChemSpider ID789456

More details:

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

2-Acétamido-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-(acetylamino)-5-methyl-, methyl ester [ACD/Index Name]
67171-50-0 [RN]
Methyl 2-acetamido-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-acetamido-5-methylthiophene-3-carboxylate
Methyl-2-acetamido-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
AC1LIDJH
AG-C-12226
AGN-PC-0JXUF7
AKOS000305846
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-660/12301015 [DBID]
ZINC00481840 [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: 389.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.6±27.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 15.99
    ACD/KOC (pH 5.5): 253.10
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.99
    ACD/KOC (pH 7.4): 253.10
    Polar Surface Area: 84 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 166.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-006  (Modified Grain method)
    Subcooled liquid VP: 3.81E-005 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):  2885
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0850
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5986
   Biowin6 (MITI Non-Linear Model):   0.5418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1863
 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):  0.00508 Pa (3.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000591 
       Octanol/air (Koa) model:  0.00504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3341 E-12 cm3/molecule-sec
      Half-Life =     3.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.01
      Log Koc:  1.204 

 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 = 0.303 (BCF = 2.008)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.592E+007  hours   (1.497E+006 days)
    Half-Life from Model Lake : 3.919E+008  hours   (1.633E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  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       0.000296        77           1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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