ChemSpider 2D Image | Ethyl 6,6-dimethyl-4-oxo-3-(1-pyrrolidinyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate | C17H23NO3S

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

  • Molecular FormulaC17H23NO3S
  • Average mass321.434 Da
  • Monoisotopic mass321.139862 Da
  • ChemSpider ID2098963

More details:

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

6,6-Diméthyl-4-oxo-3-(1-pyrrolidinyl)-4,5,6,7-tétrahydro-2-benzothiophène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[c]thiophene-1-carboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-4-oxo-3-(1-pyrrolidinyl)-, ethyl ester [ACD/Index Name]
Ethyl 6,6-dimethyl-4-oxo-3-(1-pyrrolidinyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate [ACD/IUPAC Name]
ethyl 6,6-dimethyl-4-oxo-3-tetrahydro-1H-pyrrol-1-yl-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
Ethyl-6,6-dimethyl-4-oxo-3-(1-pyrrolidinyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-carboxylat [German] [ACD/IUPAC Name]
882286-80-8 [RN]
atoms 22 bonds 24

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

Maybridge3_003773 [DBID]
ZINC00148864 [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: 480.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.5±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.93
ACD/KOC (pH 5.5): 2457.45
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.30
ACD/KOC (pH 7.4): 2459.80
Polar Surface Area: 75 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 269.6±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  0.9538
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.339E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -7.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4410
   Biowin2 (Non-Linear Model)     :   0.2145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0648  (months      )
   Biowin4 (Primary Survey Model) :   3.0808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2937
   Biowin6 (MITI Non-Linear Model):   0.0856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7276
 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):  0.000363 Pa (2.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00827 
       Octanol/air (Koa) model:  0.429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.23 
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.2840 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385
      Log Koc:  2.585 

 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 = 2.052 (BCF = 112.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+006  hours   (6.823E+004 days)
    Half-Life from Model Lake : 1.786E+007  hours   (7.444E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0034          1.29         1000       
   Water     7.69            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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