ChemSpider 2D Image | 4-(2-{[(6S)-3-(Ethoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)morpholin-4-ium | C18H27N2O4S

4-(2-{[(6S)-3-(Ethoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)morpholin-4-ium

  • Molecular FormulaC18H27N2O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5332552

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-(2-{[(6S)-3-(Ethoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)morpholin-4-ium [ACD/IUPAC Name]
4-(2-{[(6S)-3-(Ethoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)morpholin-4-ium [German] [ACD/IUPAC Name]
4-(2-{[(6S)-3-(Éthoxycarbonyl)-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]amino}-2-oxoéthyl)morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[2-[[(6S)-3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl]amino]-2-oxoethyl]- [ACD/Index Name]

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

ZINC00722340 [DBID]

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

No predicted properties have been calculated for this compound.

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):  512.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-008 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):  49.59
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3278e+005 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 :   3.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-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:  -10.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4048
   Biowin2 (Non-Linear Model)     :   0.2541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2118  (months      )
   Biowin4 (Primary Survey Model) :   3.4556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2591
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7999
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  3.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.1433 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.888 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.6
      Log Koc:  2.988 

 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 = 1.100 (BCF = 12.6)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.249E+009  hours   (1.354E+008 days)
    Half-Life from Model Lake : 3.544E+010  hours   (1.477E+009 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       0.000199        0.74         1000       
   Water     16.9            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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