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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-methylthiophene-2,4-dicarboxylate
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]
[77457-04-6] [RN]
2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, 2-ethyl 4-methylester
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
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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, version: 14.00

    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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