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ChemSpider 2D Image | Ethyl 2-amino-5-(2-methoxyphenylcarbamoyl)-4-methylthiophene-3-carboxylate | C16H18N2O4S

Ethyl 2-amino-5-(2-methoxyphenylcarbamoyl)-4-methylthiophene-3-carboxylate

  • Molecular FormulaC16H18N2O4S
  • Average mass334.390 Da
  • Monoisotopic mass334.098724 Da
  • ChemSpider ID618672

More details:






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

2-Amino-5-[(2-méthoxyphényl)carbamoyl]-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-amino-5-[[(2-methoxyphenyl)amino]carbonyl]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-5-(2-methoxyphenylcarbamoyl)-4-methylthiophene-3-carboxylate
Ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Amino-5-(2-methoxy-phenylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid ethyl ester
332867-79-5 [RN]
C16H18N2O4S
ethyl 2-amino-5-((2-methoxyphenyl)carbamoyl)-4-methylthiophene-3-carboxylate
ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01151685 [DBID]
BAS 01856113 [DBID]
BIM-0028925.P001 [DBID]
CBMicro_029006 [DBID]
ZINC00099041 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 456.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.61
ACD/KOC (pH 5.5): 1441.09
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.60
ACD/KOC (pH 7.4): 1441.01
Polar Surface Area: 119 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 254.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-011  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  152.3
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.75 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 :   1.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -14.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9255
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3498
   Biowin6 (MITI Non-Linear Model):   0.0799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5464
 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):  9.53E-007 Pa (7.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15 
       Octanol/air (Koa) model:  4.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7570 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345
      Log Koc:  2.538 

 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 = 0.836 (BCF = 6.848)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.173E+012  hours   (3.405E+011 days)
    Half-Life from Model Lake : 8.916E+013  hours   (3.715E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.32e-007       2.52         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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