ChemSpider 2D Image | Ethyl 2-amino-5-(dimethylcarbamoyl)-4-methyl-3-thiophenecarboxylate | C11H16N2O3S

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

  • Molecular FormulaC11H16N2O3S
  • Average mass256.321 Da
  • Monoisotopic mass256.088165 Da
  • ChemSpider ID642227

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

217962-82-8 [RN]
2-Amino-5-(diméthylcarbamoyl)-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-5-dimethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester
3-Thiophenecarboxylic acid, 2-amino-5-[(dimethylamino)carbonyl]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-5-(dimethylcarbamoyl)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
Ethyl-2-amino-5-(dimethylcarbamoyl)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[217962-82-8] [RN]
2-Amino-5-dimethylcarbamoyl-4-methyl-thiophene-3-c
3-THIOPHENECARBOXYLICACID, 2-AMINO-5-[(DIMETHYLAMINO)CARBONYL]-4-METHYL-, ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01827721 [DBID]
MLS000048480 [DBID]
SMR000062268 [DBID]
ZINC00151081 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 225.8±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 68.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.34
    ACD/KOC (pH 5.5): 311.20
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.34
    ACD/KOC (pH 7.4): 311.20
    Polar Surface Area: 101 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 207.2±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-007  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  8078
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35233 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 :   1.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -12.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8308
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3544
   Biowin6 (MITI Non-Linear Model):   0.1220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4223
 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):  0.00125 Pa (9.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.08 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7934 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.39
      Log Koc:  1.288 

 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:  1.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.857E+010  hours   (2.024E+009 days)
    Half-Life from Model Lake : 5.298E+011  hours   (2.208E+010 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       2.91e-007       2.43         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

    Click to predict properties on the Chemicalize site


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