ChemSpider 2D Image | Ethyl 2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C20H31N3O4S

Ethyl 2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC20H31N3O4S
  • Average mass409.543 Da
  • Monoisotopic mass409.203522 Da
  • ChemSpider ID2071390

More details:

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

2-({2-[4-(2-Hydroxyéthyl)-1-pipérazinyl]acétyl}amino)-6-méthyl-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-2-[[2-[4-(2-hydroxyethyl)-1-piperazinyl]acetyl]amino]-6-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-({[4-(2-hydroxyethyl)piperazin-1-yl]acetyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Ethyl-2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
446280-91-7 [RN]
ethyl 2-{2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamido}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-{2-[4-(2-hydroxyethyl)piperazinyl]acetylamino}-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
MFCD02968266
NS-05819

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

BAS 03754822 [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: 637.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 339.5±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 8.22
ACD/KOC (pH 5.5): 77.68
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 86.30
ACD/KOC (pH 7.4): 815.32
Polar Surface Area: 110 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 332.9±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-015  (Modified Grain method)
    Subcooled liquid VP: 7.48E-013 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):  193.2
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.726E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -16.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6851
   Biowin2 (Non-Linear Model)     :   0.6538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   3.2447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3046
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4327
 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):  9.97E-011 Pa (7.48E-013 mm Hg)
  Log Koa (Koawin est  ): 17.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+004 
       Octanol/air (Koa) model:  1.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.9053 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.703 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1323
      Log Koc:  3.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.329 (BCF = 2.131)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.671E+015  hours   (6.963E+013 days)
    Half-Life from Model Lake : 1.823E+016  hours   (7.596E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.37e-005       0.649        1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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