ChemSpider 2D Image | Ethyl 5-chloro-2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-phenyl-3-thiophenecarboxylate | C21H25ClN2O4S

Ethyl 5-chloro-2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-phenyl-3-thiophenecarboxylate

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID2911158

More details:






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

3-Thiophenecarboxylic acid, 5-chloro-2-[[2-(2,6-dimethyl-4-morpholinyl)acetyl]amino]-4-phenyl-, ethyl ester [ACD/Index Name]
5-Chloro-2-{[2-(2,6-diméthyl-4-morpholinyl)acétyl]amino}-4-phényl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-chloro-2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-phenyl-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 5-chloro-2-{[(2,6-dimethylmorpholin-4-yl)acetyl]amino}-4-phenylthiophene-3-carboxylate
Ethyl-5-chlor-2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-phenyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
C21H25ClN2O4S
ethyl 2-[2-(2,6-dimethylmorpholin-4-yl)acetylamino]-5-chloro-4-phenylthiophene-3-carboxylate
ethyl 5-chloro-2-(2-(2,6-dimethylmorpholino)acetamido)-4-phenylthiophene-3-carboxylate
ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 573.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1775.55
ACD/KOC (pH 5.5): 7203.70
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1922.00
ACD/KOC (pH 7.4): 7797.86
Polar Surface Area: 96 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 348.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-013  (Modified Grain method)
    Subcooled liquid VP: 1.4E-010 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):  1.224
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -14.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3169
   Biowin2 (Non-Linear Model)     :   0.0916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8715  (months      )
   Biowin4 (Primary Survey Model) :   3.1935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0109
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9011
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (Koawin est  ): 17.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  1.58E+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 = 137.3453 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2964
      Log Koc:  3.472 

 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 = 2.156 (BCF = 143.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.276E+012  hours   (2.615E+011 days)
    Half-Life from Model Lake : 6.847E+013  hours   (2.853E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       1.01e-005       1.87         1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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