ChemSpider 2D Image | N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(9H-fluoren-9-yl)-1-piperazinyl]-4-oxobutanamide | C25H27N5O2S

N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(9H-fluoren-9-yl)-1-piperazinyl]-4-oxobutanamide

  • Molecular FormulaC25H27N5O2S
  • Average mass461.579 Da
  • Monoisotopic mass461.188538 Da
  • ChemSpider ID3476479

More details:

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

1-Piperazinebutanamide, N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(9H-fluoren-9-yl)-γ-oxo- [ACD/Index Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(9H-fluoren-9-yl)-1-piperazinyl]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(9H-fluoren-9-yl)-1-piperazinyl]-4-oxobutanamide [ACD/IUPAC Name]
N-(5-Éthyl-1,3,4-thiadiazol-2-yl)-4-[4-(9H-fluorén-9-yl)-1-pipérazinyl]-4-oxobutanamide [French] [ACD/IUPAC Name]
713083-79-5 [RN]
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-4-[4-(9H-fluoren-9-yl)-piperazin-1-yl]-4-oxo-butyramide
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanamide
N-(5-Ethyl-3H-[1,3,4]thiadiazol-2-ylidene)-4-[4-(9H-fluoren-9-yl)-piperazin-1-yl]-4-oxo-butyramide
N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanamide

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

MLS000331704 [DBID]
SMR000220787 [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: 1.673
    Molar Refractivity: 129.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 227.30
    ACD/KOC (pH 5.5): 1656.60
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 244.25
    ACD/KOC (pH 7.4): 1780.13
    Polar Surface Area: 107 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 69.0±3.0 dyne/cm
    Molar Volume: 344.5±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-017  (Modified Grain method)
    Subcooled liquid VP: 7.81E-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):  0.8917
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.215E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -18.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.5476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3142
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7343
 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):  1.04E-011 Pa (7.81E-014 mm Hg)
  Log Koa (Koawin est  ): 21.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+005 
       Octanol/air (Koa) model:  5.55E+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 = 138.7529 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 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    :  1.65E+005
      Log Koc:  5.217 

 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 = 1.139 (BCF = 13.77)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.729E+017  hours   (1.97E+016 days)
    Half-Life from Model Lake : 5.159E+018  hours   (2.15E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.35e-007       1.85         1000       
   Water     14.2            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.29e+003 hr

    Click to predict properties on the Chemicalize site


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