ChemSpider 2D Image | Ethyl 5-amino-4-carbamoyl-3-methyl-2-thiophenecarboxylate | C9H12N2O3S

Ethyl 5-amino-4-carbamoyl-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC9H12N2O3S
  • Average mass228.268 Da
  • Monoisotopic mass228.056870 Da
  • ChemSpider ID531321

More details:

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

2-Thiophenecarboxylic acid, 5-amino-4-(aminocarbonyl)-3-methyl-, ethyl ester [ACD/Index Name]
438531-05-6 [RN]
5-Amino-4-carbamoyl-3-méthyl-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 5-amino-4-(aminocarbonyl)-3-methylthiophene-2-carboxylate
Ethyl 5-amino-4-carbamoyl-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
Ethyl-5-amino-4-carbamoyl-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
5-amino-4-carbamoyl-3-methyl-thiophene-2-carboxylic acid ethyl ester
AC1LD33C
AC1Q32A9
More...

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

AG-690/11151018 [DBID]
ZINC00344646 [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: 337.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.6±27.9 °C
Index of Refraction: 1.609
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.44
ACD/KOC (pH 5.5): 132.08
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.44
ACD/KOC (pH 7.4): 132.08
Polar Surface Area: 124 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 170.6±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-008  (Modified Grain method)
    Subcooled liquid VP: 2.89E-006 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):  1.13e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3818e+005 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 :   4.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.156E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -12.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8441
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4370
   Biowin6 (MITI Non-Linear Model):   0.2311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2631
 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):  0.000385 Pa (2.89E-006 mm Hg)
  Log Koa (Koawin est  ): 13.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00779 
       Octanol/air (Koa) model:  4.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6756 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.27
      Log Koc:  1.052 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+011  hours   (9.191E+009 days)
    Half-Life from Model Lake : 2.406E+012  hours   (1.003E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.47e-008       1.88         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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