ChemSpider 2D Image | Methyl 5-(diethylcarbamoyl)-4-methyl-2-(pentanoylamino)-3-thiophenecarboxylate | C17H26N2O4S

Methyl 5-(diethylcarbamoyl)-4-methyl-2-(pentanoylamino)-3-thiophenecarboxylate

  • Molecular FormulaC17H26N2O4S
  • Average mass354.464 Da
  • Monoisotopic mass354.161316 Da
  • ChemSpider ID1380880

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

3-Thiophenecarboxylic acid, 5-[(diethylamino)carbonyl]-4-methyl-2-[(1-oxopentyl)amino]-, methyl ester [ACD/Index Name]
5-(Diéthylcarbamoyl)-4-méthyl-2-(pentanoylamino)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-[diethylamino(oxo)methyl]-4-methyl-2-(1-oxopentylamino)-3-thiophenecarboxylic acid methyl ester
Methyl 5-(diethylcarbamoyl)-4-methyl-2-(pentanoylamino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-(diethylcarbamoyl)-4-methyl-2-(pentanoylamino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
355003-91-7 [RN]
5-(diethylcarbamoyl)-4-methyl-2-(valerylamino)thiophene-3-carboxylic acid methyl ester
5-Diethylcarbamoyl-4-methyl-2-pentanoylamino-thiophene-3-carboxylic acid methyl ester
methyl 5-(diethylcarbamoyl)-4-methyl-2-(pentanoylamino)thiophene-3-carboxylate
methyl 5-(diethylcarbamoyl)-4-methyl-2-pentanamidothiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000549477 [DBID]
SMR000114795 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.3±30.1 °C
    Index of Refraction: 1.551
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.26
    ACD/KOC (pH 5.5): 1393.39
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.26
    ACD/KOC (pH 7.4): 1393.39
    Polar Surface Area: 104 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 304.0±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-011  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  43.23
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.614E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3364
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6711  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1767  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5448
   Biowin6 (MITI Non-Linear Model):   0.2775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0057
 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-006 Pa (7.96E-009 mm Hg)
  Log Koa (Koawin est  ): 13.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83 
       Octanol/air (Koa) model:  6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0793 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.5
      Log Koc:  2.342 

 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 = 1.220 (BCF = 16.59)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+009  hours   (1.486E+008 days)
    Half-Life from Model Lake : 3.892E+010  hours   (1.622E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.000421        6.41         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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