ChemSpider 2D Image | N-({5-[(Dipropylamino)methyl]-2-furyl}methyl)-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]-3-piperidinecarboxamide | C24H36N6O3S

N-({5-[(Dipropylamino)methyl]-2-furyl}methyl)-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]-3-piperidinecarboxamide

  • Molecular FormulaC24H36N6O3S
  • Average mass488.646 Da
  • Monoisotopic mass488.256958 Da
  • ChemSpider ID20415481

More details:

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

3-Piperidinecarboxamide, N-[[5-[(dipropylamino)methyl]-2-furanyl]methyl]-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-({5-[(Dipropylamino)methyl]-2-furyl}methyl)-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-({5-[(Dipropylamino)methyl]-2-furyl}methyl)-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]-3-piperidinecarboxamide [ACD/IUPAC Name]
N-({5-[(Dipropylamino)méthyl]-2-furyl}méthyl)-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-({5-[(dipropylamino)methyl]-2-furyl}methyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 18.30
Polar Surface Area: 123 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 394.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-017  (Modified Grain method)
    Subcooled liquid VP: 1.05E-013 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):  0.4302
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  816.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -17.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5247
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5013  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4039
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5107
 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):  1.4E-011 Pa (1.05E-013 mm Hg)
  Log Koa (Koawin est  ): 21.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+005 
       Octanol/air (Koa) model:  1.71E+009 
   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 = 290.4111 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.518 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.58E+005
      Log Koc:  5.199 

 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 = 2.270 (BCF = 186.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.095E+016  hours   (2.123E+015 days)
    Half-Life from Model Lake : 5.559E+017  hours   (2.316E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       8.87e-007       0.884        1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement