ChemSpider 2D Image | Methyl 5-carbamoyl-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate | C13H12N2O4S2

Methyl 5-carbamoyl-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC13H12N2O4S2
  • Average mass324.375 Da
  • Monoisotopic mass324.023834 Da
  • ChemSpider ID1382714

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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-4-methyl-2-[(2-thienylcarbonyl)amino]-, methyl ester [ACD/Index Name]
5-Carbamoyl-4-méthyl-2-[(2-thiénylcarbonyl)amino]-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-carbamoyl-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-carbamoyl-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
444934-92-3 [RN]
5-Carbamoyl-4-methyl-2-[(thiophene-2-carbonyl)-amino]-thiophene-3-carboxylic acid methyl ester
methyl 5-(aminocarbonyl)-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate
METHYL 5-CARBAMOYL-4-METHYL-2-(THIOPHENE-2-AMIDO)THIOPHENE-3-CARBOXYLATE
methyl 5-carbamoyl-4-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
methyl 5-carbamoyl-4-methyl-2-(thiophene-2-carboxamido)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15607106 [DBID]
ZINC02091006 [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: 378.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.6±27.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.98
    ACD/KOC (pH 5.5): 505.08
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.98
    ACD/KOC (pH 7.4): 505.07
    Polar Surface Area: 155 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 220.1±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-012  (Modified Grain method)
    Subcooled liquid VP: 7E-010 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):  492.1
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1635.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.741E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -13.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2423
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.1264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8654
 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):  9.33E-008 Pa (7E-010 mm Hg)
  Log Koa (Koawin est  ): 14.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1153 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.85
      Log Koc:  1.429 

 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 = 0.430 (BCF = 2.693)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.314E+011  hours   (2.631E+010 days)
    Half-Life from Model Lake : 6.888E+012  hours   (2.87E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.96e-005       12.2         1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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