ChemSpider 2D Image | Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate | C16H18N2O4S2

Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC16H18N2O4S2
  • Average mass366.455 Da
  • Monoisotopic mass366.070801 Da
  • ChemSpider ID1100792

More details:

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

3-Thiophenecarboxylic acid, 5-[(dimethylamino)carbonyl]-4-methyl-2-[(2-thienylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
5-(Diméthylcarbamoyl)-4-méthyl-2-[(2-thiénylcarbonyl)amino]-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-thienylcarbonyl)amino]thiophene-3-carboxylate
Ethyl-5-(dimethylcarbamoyl)-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Dimethylcarbamoyl-4-methyl-2-[(thiophene-2-carbonyl)-amino]-thiophene-3-carboxylic acid ethyl ester
ETHYL 5-(DIMETHYLCARBAMOYL)-4-METHYL-2-(THIOPHENE-2-AMIDO)THIOPHENE-3-CARBOXYLATE
ETHYL 5-(DIMETHYLCARBAMOYL)-4-METHYL-2-(THIOPHENE-2-CARBONYLAMINO)THIOPHENE-3-CARBOXYLATE
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(thiophen-2-ylcarbonyl)amino]thiophene-3-carboxylate
ethyl 5-(N,N-dimethylcarbamoyl)-4-methyl-2-(2-thienylcarbonylamino)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000535106 [DBID]
SMR000142539 [DBID]
ZINC01140388 [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: 489.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.6±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.11
ACD/KOC (pH 5.5): 1281.34
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.11
ACD/KOC (pH 7.4): 1281.32
Polar Surface Area: 132 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 273.2±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-009 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):  106.5
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.807E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2222
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3357
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9986
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  50 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7370 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.494 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    :  85.24
      Log Koc:  1.931 

 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 = 0.801 (BCF = 6.324)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+011  hours   (4.364E+009 days)
    Half-Life from Model Lake : 1.143E+012  hours   (4.761E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000121        6.99         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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