ChemSpider 2D Image | 2-Ethyl 4-methyl 5-amino-3-methyl-2,4-thiophenedicarboxylate | C10H13NO4S

2-Ethyl 4-methyl 5-amino-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC10H13NO4S
  • Average mass243.279 Da
  • Monoisotopic mass243.056534 Da
  • ChemSpider ID587592

More details:






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

2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, 2-ethyl 4-methyl ester [ACD/Index Name]
2-Ethyl 4-methyl 5-amino-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
2-Ethyl-4-methyl-5-amino-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
5-Amino-3-méthyl-2,4-thiophènedicarboxylate de 2-éthyle et de 4-méthyle [French] [ACD/IUPAC Name]
[77457-04-6] [RN]
2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, 2-ethyl 4-methylester
2-ethyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
2-O-ethyl 4-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
5-amino-3-methyl-2,4-thiophenedicarboxylic acid 2-ethyl ester 4-methyl ester
5-Amino-3-methyl-thiophene-2,4-dicarboxylic acid 2-ethyl ester 4-methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00758174 [DBID]
MFCD00790509 [DBID]
ZINC00037375 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 359.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.3±26.5 °C
    Index of Refraction: 1.566
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.84
    ACD/KOC (pH 5.5): 643.21
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.84
    ACD/KOC (pH 7.4): 643.21
    Polar Surface Area: 107 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 189.8±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) =  1.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  339.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  98.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.48E-005  (Modified Grain method)
        Subcooled liquid VP: 0.00023 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):  1097
           log Kow used: 1.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  23792 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.29E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.307E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.61  (KowWin est)
      Log Kaw used:  -8.590  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.200
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8010
       Biowin2 (Non-Linear Model)     :   0.9983
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7322  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7778  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6099
       Biowin6 (MITI Non-Linear Model):   0.4860
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3970
     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):  0.0307 Pa (0.00023 mm Hg)
      Log Koa (Koawin est  ): 10.200
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.78E-005 
           Octanol/air (Koa) model:  0.00389 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00352 
           Mackay model           :  0.00777 
           Octanol/air (Koa) model:  0.237 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  48.8462 E-12 cm3/molecule-sec
          Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.628 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00564 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  16.94
          Log Koc:  1.229 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.773E-002  L/mol-sec
      Kb Half-Life at pH 8:     103.199  days   
      Kb Half-Life at pH 7:       2.825  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.536 (BCF = 3.434)
           log Kow used: 1.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.452E+007  hours   (6.049E+005 days)
        Half-Life from Model Lake : 1.584E+008  hours   (6.599E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  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       0.000697        5.26         1000       
       Water     30.7            900          1000       
       Soil      69.2            1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.23e+003 hr
    
    
    
    
                        

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