ChemSpider 2D Image | Dimethyl 3-methyl-5-[(3-pyridinylcarbonyl)amino]-2,4-thiophenedicarboxylate | C15H14N2O5S

Dimethyl 3-methyl-5-[(3-pyridinylcarbonyl)amino]-2,4-thiophenedicarboxylate

  • Molecular FormulaC15H14N2O5S
  • Average mass334.347 Da
  • Monoisotopic mass334.062347 Da
  • ChemSpider ID784368

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[(3-pyridinylcarbonyl)amino]-, dimethyl ester [ACD/Index Name]
3-Méthyl-5-[(3-pyridinylcarbonyl)amino]-2,4-thiophènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3-methyl-5-[(3-pyridinylcarbonyl)amino]-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Dimethyl-3-methyl-5-[(3-pyridinylcarbonyl)amino]-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
2,4-dimethyl 3-methyl-5-(pyridine-3-amido)thiophene-2,4-dicarboxylate
352686-89-6 [RN]
3-Methyl-5-[(pyridine-3-carbonyl)-amino]-thiophene-2,4-dicarboxylic acid dimethyl ester
AC1LI2C9
AC1Q41WM
AGN-PC-0JXRDW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12117445 [DBID]
MLS000627001 [DBID]
SMR000272133 [DBID]
ZINC00474228 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 415.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.2±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.35
    ACD/KOC (pH 5.5): 914.75
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.57
    ACD/KOC (pH 7.4): 916.92
    Polar Surface Area: 123 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 243.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-010  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  365.6
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -14.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9414  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5732
   Biowin6 (MITI Non-Linear Model):   0.2726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3403
 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):  9.69E-006 Pa (7.27E-008 mm Hg)
  Log Koa (Koawin est  ): 16.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  5.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1948 E-12 cm3/molecule-sec
      Half-Life =     1.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.47
      Log Koc:  1.872 

 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 = 0.493 (BCF = 3.111)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.69E+013  hours   (1.121E+012 days)
    Half-Life from Model Lake : 2.934E+014  hours   (1.223E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.85e-009       41.4         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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