ChemSpider 2D Image | ethyl 2-amino-6-ethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate | C12H18N2O2S

ethyl 2-amino-6-ethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

  • Molecular FormulaC12H18N2O2S
  • Average mass254.348 Da
  • Monoisotopic mass254.108902 Da
  • ChemSpider ID1735854

More details:

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

281656-91-5 [RN]
2-Amino-6-éthyl-4,5,6,7-tétrahydrothiéno[2,3-c]pyridine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-6-ethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
Ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate [ACD/IUPAC Name]
ethyl 2-amino-6-ethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
Ethyl-2-amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-c]pyridine-3-carboxylic acid, 2-amino-6-ethyl-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
[2,3-c]-pyridine-3-carboxylate
[281656-91-5] [RN]
AC1M56V8
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 417.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.3±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 70.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 1.34
    ACD/KOC (pH 5.5): 14.30
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 39.65
    ACD/KOC (pH 7.4): 423.49
    Polar Surface Area: 84 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 211.1±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    Subcooled liquid VP: 3.58E-005 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):  5414
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -9.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4163
   Biowin2 (Non-Linear Model)     :   0.4809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0647
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7010
 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):  0.00477 Pa (3.58E-005 mm Hg)
  Log Koa (Koawin est  ): 11.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000628 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0222 
       Mackay model           :  0.0479 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.0342 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.927 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.035 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.2
      Log Koc:  2.508 

 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 = 0.764 (BCF = 5.814)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.983E+008  hours   (1.243E+007 days)
    Half-Life from Model Lake : 3.254E+009  hours   (1.356E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       3.2e-005        0.864        1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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