ChemSpider 2D Image | Ethyl 3-methyl-5-[(5-nitro-2-furoyl)amino]-2-thiophenecarboxylate | C13H12N2O6S

Ethyl 3-methyl-5-[(5-nitro-2-furoyl)amino]-2-thiophenecarboxylate

  • Molecular FormulaC13H12N2O6S
  • Average mass324.309 Da
  • Monoisotopic mass324.041595 Da
  • ChemSpider ID4260212

More details:

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

2-Thiophenecarboxylic acid, 3-methyl-5-[[(5-nitro-2-furanyl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
3-Méthyl-5-[(5-nitro-2-furoyl)amino]-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-methyl-5-[(5-nitro-2-furoyl)amino]-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-3-methyl-5-[(5-nitro-2-furoyl)amino]-2-thiophencarboxylat [German] [ACD/IUPAC Name]
477579-00-3 [RN]
ethyl 3-methyl-5-(5-nitrofuran-2-amido)thiophene-2-carboxylate
ethyl 3-methyl-5-(5-nitrofuran-2-carboxamido)thiophene-2-carboxylate
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate

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

ZINC04194745 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 400.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.2±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 60.14
    ACD/KOC (pH 5.5): 653.30
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.12
    ACD/KOC (pH 7.4): 653.14
    Polar Surface Area: 143 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 223.1±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-010  (Modified Grain method)
    Subcooled liquid VP: 4.29E-008 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):  36.58
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.588E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7271
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1460
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4856
 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):  5.72E-006 Pa (4.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.524 
       Octanol/air (Koa) model:  52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2381 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.9
      Log Koc:  2.245 

 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 = 1.097 (BCF = 12.49)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.269E+010  hours   (1.779E+009 days)
    Half-Life from Model Lake : 4.657E+011  hours   (1.94E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       6.28e-006       4.56         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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