ChemSpider 2D Image | Ethyl 2-(butyrylamino)-5-(cyclopentylcarbamoyl)-4-methyl-3-thiophenecarboxylate | C18H26N2O4S

Ethyl 2-(butyrylamino)-5-(cyclopentylcarbamoyl)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID933377

More details:






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

2-(Butyrylamino)-5-(cyclopentylcarbamoyl)-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 5-[(cyclopentylamino)carbonyl]-4-methyl-2-[(1-oxobutyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-(butyrylamino)-5-(cyclopentylcarbamoyl)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-(butyrylamino)-5-(cyclopentylcarbamoyl)-4-methylthiophene-3-carboxylate
Ethyl-2-(butyrylamino)-5-(cyclopentylcarbamoyl)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Butyrylamino-5-cyclopentylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester
ethyl 2-(butanoylamino)-5-(cyclopentylcarbamoyl)-4-methylthiophene-3-carboxylate
ethyl 2-(butanoylamino)-5-(N-cyclopentylcarbamoyl)-4-methylthiophene-3-carboxylate
ethyl 2-(butyrylamino)-5-[(cyclopentylamino)carbonyl]-4-methylthiophene-3-carboxylate
ETHYL 2-BUTANAMIDO-5-(CYCLOPENTYLCARBAMOYL)-4-METHYLTHIOPHENE-3-CARBOXYLATE

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

A3094/0130957 [DBID]
BAS 09587771 [DBID]
ZINC00815741 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.72
ACD/KOC (pH 5.5): 2222.86
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.72
ACD/KOC (pH 7.4): 2222.86
Polar Surface Area: 113 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 302.0±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  2.996
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2222
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5007
   Biowin6 (MITI Non-Linear Model):   0.2002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0214
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 15.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  324 
   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 =  33.4247 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.840 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    :  117.6
      Log Koc:  2.070 

 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 = 2.199 (BCF = 158.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+010  hours   (4.285E+008 days)
    Half-Life from Model Lake : 1.122E+011  hours   (4.674E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00407         7.68         1000       
   Water     11.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.55            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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