ChemSpider 2D Image | Ethyl 7-oxo-2-(propionylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C14H17NO4S

Ethyl 7-oxo-2-(propionylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC14H17NO4S
  • Average mass295.354 Da
  • Monoisotopic mass295.087830 Da
  • ChemSpider ID2108536

More details:






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

7-Oxo-2-(propionylamino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-7-oxo-2-[(1-oxopropyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 7-oxo-2-(propionylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-7-oxo-2-(propionylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00298462 [MDL number]
108940-06-3 [RN]
7-OXO-2-PROPIONYLAMINO-4,5,6,7-4H-BENZO(B)THIOPHENE-3-CARBOXYLIC ACID ET ESTER
7-Oxo-2-propionylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
AC1MD4E1
AF-966/00550004
More...

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

A1539/0066949 [DBID]
BAS 00488442 [DBID]
ZINC03902219 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.6±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.65
ACD/KOC (pH 5.5): 997.73
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.65
ACD/KOC (pH 7.4): 997.73
Polar Surface Area: 101 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 226.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  130.2
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2039.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.014E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -11.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0528
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5050
   Biowin6 (MITI Non-Linear Model):   0.3568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4208
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 14.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  29.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4577 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.32
      Log Koc:  1.572 

 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 = 0.265 (BCF = 1.84)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.246E+010  hours   (9.358E+008 days)
    Half-Life from Model Lake :  2.45E+011  hours   (1.021E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       3.23e-006       13.2         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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