ChemSpider 2D Image | (2-{[6-Ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethoxy)acetic acid | C16H21NO6S

(2-{[6-Ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethoxy)acetic acid

  • Molecular FormulaC16H21NO6S
  • Average mass355.406 Da
  • Monoisotopic mass355.108948 Da
  • ChemSpider ID13050091

More details:

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

(2-{[6-Ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethoxy)acetic acid [ACD/IUPAC Name]
(2-{[6-Ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethoxy)essigsäure [German] [ACD/IUPAC Name]
Acide (2-{[6-éthyl-3-(méthoxycarbonyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]amino}-2-oxoéthoxy)acétique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[2-(carboxymethoxy)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-, 3-methyl ester [ACD/Index Name]
(2-{[6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-2-oxoethoxy)acetic acid
2-(2-((6-ethyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-2-oxoethoxy)acetic acid
2-(2-Carboxymethoxy-acetylamino)-6-ethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
MFCD06060120

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 640.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 341.0±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.28
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 130 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 268.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 2.66E-009 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):  34.29
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6017.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7973
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7060  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3776
   Biowin6 (MITI Non-Linear Model):   0.1007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0357
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  1.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9452 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.03E+012  hours   (2.929E+011 days)
    Half-Life from Model Lake :  7.67E+013  hours   (3.196E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       6.52e-007       3.34         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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