ChemSpider 2D Image | Ethyl 5-(cyclohexylcarbamoyl)-2-{[(4-methoxyphenyl)acetyl]amino}-4-methyl-3-thiophenecarboxylate | C24H30N2O5S

Ethyl 5-(cyclohexylcarbamoyl)-2-{[(4-methoxyphenyl)acetyl]amino}-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC24H30N2O5S
  • Average mass458.570 Da
  • Monoisotopic mass458.187531 Da
  • ChemSpider ID2200163

More details:

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

3-Thiophenecarboxylic acid, 5-[(cyclohexylamino)carbonyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
5-(Cyclohexylcarbamoyl)-2-{[2-(4-méthoxyphényl)acétyl]amino}-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(cyclohexylcarbamoyl)-2-{[(4-methoxyphenyl)acetyl]amino}-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-(cyclohexylcarbamoyl)-2-{[(4-methoxyphenyl)acetyl]amino}-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
3-thiophenecarboxylic acid, 5-[(cyclohexylamino)carbonyl]-2-[[(4-methoxyphenyl)acetyl]amino]-4-methyl-, ethyl ester
5-Cyclohexylcarbamoyl-2-[2-(4-methoxy-phenyl)-acetylamino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
ethyl 5-(cyclohexylcarbamoyl)-2-{[(4-methoxyphenyl)acetyl]amino}-4-methylthiophene-3-carboxylate
ethyl 5-(N-cyclohexylcarbamoyl)-2-[2-(4-methoxyphenyl)acetylamino]-4-methylthiophene-3-carboxylate
ethyl 5-[(cyclohexylamino)carbonyl]-2-{[(4-methoxyphenyl)acetyl]amino}-4-methyl-3-thiophenecarboxylate
ethyl 5-[(cyclohexylamino)carbonyl]-2-{[(4-methoxyphenyl)acetyl]amino}-4-methylthiophene-3-carboxylate

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

A3145/0132928 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.3±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1677.51
ACD/KOC (pH 5.5): 7076.40
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1677.50
ACD/KOC (pH 7.4): 7076.38
Polar Surface Area: 122 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 366.3±5.0 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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-016  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  0.06242
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.733E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -13.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3650
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0097  (months      )
   Biowin4 (Primary Survey Model) :   3.7660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3201
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5189
 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):  1.06E-010 Pa (7.93E-013 mm Hg)
  Log Koa (Koawin est  ): 18.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+004 
       Octanol/air (Koa) model:  1.75E+006 
   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 =  64.2620 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 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    :  1826
      Log Koc:  3.261 

 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 = 3.198 (BCF = 1579)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.19E+012  hours   (1.329E+011 days)
    Half-Life from Model Lake :  3.48E+013  hours   (1.45E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00347         3.99         1000       
   Water     6.03            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21              1.3e+004     0          
     Persistence Time: 3.49e+003 hr

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