ChemSpider 2D Image | N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide | C17H24N4O2S2

N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide

  • Molecular FormulaC17H24N4O2S2
  • Average mass380.528 Da
  • Monoisotopic mass380.134064 Da
  • ChemSpider ID2291614

More details:

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

345627-80-7 [RN]
4-Piperidinecarboxamide, N-[5-[[[5-(1,1-dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]- [ACD/Index Name]
N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide
N-(5-{[(5-tert-Butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
N-[5-({[5-(2-Methyl-2-propanyl)-1,3-oxazol-2-yl]methyl}sulfanyl)-1,3-thiazol-2-yl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[5-({[5-(2-Methyl-2-propanyl)-1,3-oxazol-2-yl]methyl}sulfanyl)-1,3-thiazol-2-yl]-4-piperidinecarboxamide [ACD/IUPAC Name]
N-[5-({[5-(2-Méthyl-2-propanyl)-1,3-oxazol-2-yl]méthyl}sulfanyl)-1,3-thiazol-2-yl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4-piperidinecarboxamide
[345627-80-7] [RN]
345627-80-7 (free base)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9979I93686 [DBID]
SNS-032 [DBID]
BMS-387032 [DBID]
BMS-387072 [DBID]
CCRIS 4693 [DBID]
UNII:9979I93686 [DBID]
UNII-9979I93686 [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: 1.607
    Molar Refractivity: 102.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.26
    Polar Surface Area: 134 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 295.5±5.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-009 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):  3.597
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  906.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -18.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7464
   Biowin2 (Non-Linear Model)     :   0.4215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1164  (months      )
   Biowin4 (Primary Survey Model) :   3.3940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1391
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7662
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 22.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  2.75E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.4641 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325E+005
      Log Koc:  5.122 

 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 = 2.050 (BCF = 112.3)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+017  hours   (5.868E+015 days)
    Half-Life from Model Lake : 1.536E+018  hours   (6.401E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       3.31e-011       1.94         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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