ChemSpider 2D Image | Propyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C14H21NO2S

Propyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC14H21NO2S
  • Average mass267.387 Da
  • Monoisotopic mass267.129303 Da
  • ChemSpider ID2753814

More details:






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

2-Amino-6-éthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de propyle [French] [ACD/IUPAC Name]
540519-16-2 [RN]
Benzo[b]thiophene-3-carboxylic acid, 2-amino-6-ethyl-4,5,6,7-tetrahydro-, propyl ester [ACD/Index Name]
Propyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Propyl-2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
57186-74-0 [RN]
propyl 2-amino-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
VS-14264

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

MFCD02090934 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.1±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2103.38
    ACD/KOC (pH 5.5): 8320.32
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2103.40
    ACD/KOC (pH 7.4): 8320.39
    Polar Surface Area: 81 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 236.5±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) =  4.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  363.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  130.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.6E-006  (Modified Grain method)
        Subcooled liquid VP: 6.37E-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):  54.09
           log Kow used: 4.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1012 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 :   2.76E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.643E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.16  (KowWin est)
      Log Kaw used:  -3.948  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.108
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9483
       Biowin2 (Non-Linear Model)     :   0.9879
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7729  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7342  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5144
       Biowin6 (MITI Non-Linear Model):   0.2452
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7835
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00849 Pa (6.37E-005 mm Hg)
      Log Koa (Koawin est  ): 8.108
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000353 
           Octanol/air (Koa) model:  3.15E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0126 
           Mackay model           :  0.0275 
           Octanol/air (Koa) model:  0.00251 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 147.6261 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.869 Hrs
       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): 0.02 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4190
          Log Koc:  3.622 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
      Kb Half-Life at pH 8:      13.243  years  
      Kb Half-Life at pH 7:     132.432  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.502 (BCF = 317.8)
           log Kow used: 4.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      348.5  hours   (14.52 days)
        Half-Life from Model Lake :       3939  hours   (164.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:              37.94  percent
        Total biodegradation:        0.38  percent
        Total sludge adsorption:    37.46  percent
        Total to Air:                0.10  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.117           1.18         1000       
       Water     23.3            360          1000       
       Soil      72.3            720          1000       
       Sediment  4.21            3.24e+003    0          
         Persistence Time: 479 hr
    
    
    
    
                        

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