ChemSpider 2D Image | Ethyl 4-methyl-2-[(phenylacetyl)amino]-5-(1-piperidinylcarbonyl)-3-thiophenecarboxylate | C22H26N2O4S

Ethyl 4-methyl-2-[(phenylacetyl)amino]-5-(1-piperidinylcarbonyl)-3-thiophenecarboxylate

  • Molecular FormulaC22H26N2O4S
  • Average mass414.518 Da
  • Monoisotopic mass414.161316 Da
  • ChemSpider ID895015

More details:

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

3-Thiophenecarboxylic acid, 4-methyl-2-[(2-phenylacetyl)amino]-5-(1-piperidinylcarbonyl)-, ethyl ester [ACD/Index Name]
4-Méthyl-2-[(2-phénylacétyl)amino]-5-(1-pipéridinylcarbonyl)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-methyl-2-[(phenylacetyl)amino]-5-(1-piperidinylcarbonyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-2-[(phenylacetyl)amino]-5-(1-piperidinylcarbonyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
312589-70-1 [RN]
3-thiophenecarboxylic acid, 4-methyl-2-[(phenylacetyl)amino]-5-(1-piperidinylcarbonyl)-, ethyl ester
4-Methyl-2-phenylacetylamino-5-(piperidine-1-carbonyl)-thiophene-3-carboxylic acid ethyl ester
AC1LKF5Z
AGN-PC-0JZQQ4
AJSLQLOUUWNDML-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1561/0068005 [DBID]
AG-205/37106100 [DBID]
BAS 00915382 [DBID]
BIM-0042330.P001 [DBID]
CBMicro_042374 [DBID]
ZINC00715128 [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: 654.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.3±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 772.61
    ACD/KOC (pH 5.5): 4062.61
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 772.61
    ACD/KOC (pH 7.4): 4062.61
    Polar Surface Area: 104 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 328.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-013  (Modified Grain method)
    Subcooled liquid VP: 6.86E-011 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):  2.106
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.817E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -12.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3821
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1872  (months      )
   Biowin4 (Primary Survey Model) :   3.7573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5340
 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):  9.15E-009 Pa (6.86E-011 mm Hg)
  Log Koa (Koawin est  ): 16.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  2.88E+003 
   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 =  46.1393 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.782 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    :  5318
      Log Koc:  3.726 

 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 = 2.070 (BCF = 117.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+011  hours   (5.999E+009 days)
    Half-Life from Model Lake : 1.571E+012  hours   (6.544E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000905        5.56         1000       
   Water     9.06            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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