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Search term: MF = 'C_{20}H_{28}N_{4}O_{3}S'
ChemSpider 2D Image | 1'-[2,5-Dioxo-1-(2-thienylmethyl)-3-pyrrolidinyl]-1,4'-bipiperidine-4'-carboxamide | C20H28N4O3S

1'-[2,5-Dioxo-1-(2-thienylmethyl)-3-pyrrolidinyl]-1,4'-bipiperidine-4'-carboxamide

  • Molecular FormulaC20H28N4O3S
  • Average mass404.526 Da
  • Monoisotopic mass404.188202 Da
  • ChemSpider ID2223918

More details:

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

[1,4'-Bipiperidine]-4'-carboxamide, 1'-[2,5-dioxo-1-(2-thienylmethyl)-3-pyrrolidinyl]- [ACD/Index Name]
1'-[2,5-Dioxo-1-(2-thienylmethyl)-3-pyrrolidinyl]-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-[2,5-Dioxo-1-(2-thienylmethyl)-3-pyrrolidinyl]-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-[2,5-Dioxo-1-(2-thiénylméthyl)-3-pyrrolidinyl]-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
1'-[2,5-Dioxo-1-(2-thienylmethyl)pyrrolidin-3-yl]-1,4'-bipiperidine-4'-carboxamide
1'-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-[1,4'-bipiperidine]-4'-carboxamide
1'-{2,5-dioxo-1-[(thiophen-2-yl)methyl]pyrrolidin-3-yl}-[1,4'-bipiperidine]-4'-carboxamide
1'-(2,5-Dioxo-1-thiophen-2-ylmethyl-pyrrolidin-3-yl)-[1,4']bipiperidinyl-4'-carboxylic acid amide
1-[2,5-dioxo-1-(2-thienylmethyl)azolidin-3-yl]-4-piperidylpiperidine-4-carboxamide
1'-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,4'-bipiperidine-4'-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2970/0125135 [DBID]
MLS000063807 [DBID]
SMR000075646 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 655.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.0±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.05
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 42.78
    Polar Surface Area: 115 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 67.7±3.0 dyne/cm
    Molar Volume: 299.7±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.75E-012 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):  810.7
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -17.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1707
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5293  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7401  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2881
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6700
 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):  2.33E-010 Pa (1.75E-012 mm Hg)
  Log Koa (Koawin est  ): 18.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  6.79E+005 
   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 = 267.9691 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.739 Min
   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    :  2.065E+005
      Log Koc:  5.315 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.051E+016  hours   (1.271E+015 days)
    Half-Life from Model Lake : 3.328E+017  hours   (1.387E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.54e-007       0.958        1000       
   Water     50.7            4.32e+003    1000       
   Soil      49.2            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.59e+003 hr

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