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Search term: JJNVMRGEIARGNW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide | C24H31N5O4S

N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide

  • Molecular FormulaC24H31N5O4S
  • Average mass485.599 Da
  • Monoisotopic mass485.209686 Da
  • ChemSpider ID4997976

More details:

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

4-Piperidinecarboxamide, N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]- [ACD/Index Name]
N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
N-[5-(2-Éthoxyéthyl)-1,3,4-thiadiazol-2-yl]-1-{[1-(4-méthylphényl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(5-Oxo-1-p-tolyl-pyrrolidine-3-carbonyl)-piperidine-4-carboxylic acid [5-(2-ethoxy-ethyl)-[1,3,4]thiadiazol-2-yl]-amide
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-{[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}piperidine-4-carboxamide

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

ASN 13781605 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.16
ACD/KOC (pH 5.5): 298.75
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.12
ACD/KOC (pH 7.4): 298.20
Polar Surface Area: 133 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 368.3±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-018  (Modified Grain method)
    Subcooled liquid VP: 1.16E-014 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):  142.2
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -20.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9088
   Biowin2 (Non-Linear Model)     :   0.8712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8050  (months      )
   Biowin4 (Primary Survey Model) :   3.6166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0900
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6688
 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):  1.55E-012 Pa (1.16E-014 mm Hg)
  Log Koa (Koawin est  ): 21.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+006 
       Octanol/air (Koa) model:  9.46E+008 
   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 =  83.8631 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 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    :  2.309E+004
      Log Koc:  4.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+019  hours   (9.955E+017 days)
    Half-Life from Model Lake : 2.606E+020  hours   (1.086E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.19e-007       3.06         1000       
   Water     44              1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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