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Search term: KMKVIQMAXUBNAB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-[4-Cyano-2-(1-naphthylmethyl)-1,3-oxazol-5-yl]-4-piperidinecarboxamide | C21H20N4O2

1-[4-Cyano-2-(1-naphthylmethyl)-1,3-oxazol-5-yl]-4-piperidinecarboxamide

  • Molecular FormulaC21H20N4O2
  • Average mass360.409 Da
  • Monoisotopic mass360.158630 Da
  • ChemSpider ID578233

More details:

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

1-[4-Cyan-2-(1-naphthylmethyl)-1,3-oxazol-5-yl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[4-Cyano-2-(1-naphthylmethyl)-1,3-oxazol-5-yl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[4-Cyano-2-(1-naphthylmethyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
1-[4-Cyano-2-(1-naphtylméthyl)-1,3-oxazol-5-yl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[4-cyano-2-(1-naphthalenylmethyl)-5-oxazolyl]- [ACD/Index Name]
1-(4-Cyano-2-naphthalen-1-ylmethyl-oxazol-5-yl)-piperidine-4-carboxylic acid amide
1-[4-cyano-2-(naphthalen-1-ylmethyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
1-[4-cyano-2-(naphthylmethyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
848673-38-1 [RN]
AC1LDC3M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000042399 [DBID]
SMR000045673 [DBID]
ZINC02426348 [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: 672.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 360.5±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 101.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.49
    ACD/KOC (pH 5.5): 333.31
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.49
    ACD/KOC (pH 7.4): 333.32
    Polar Surface Area: 96 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 71.9±5.0 dyne/cm
    Molar Volume: 271.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 3.62E-010 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):  15.48
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.320E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -16.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9425
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9365  (months      )
   Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1535
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0370
 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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 18.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  1.87E+006 
   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 =  98.2369 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.307 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    :  1.142E+005
      Log Koc:  5.058 

 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 = 1.351 (BCF = 22.42)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.561E+014  hours   (3.151E+013 days)
    Half-Life from Model Lake : 8.249E+015  hours   (3.437E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       3.28e-008       2.61         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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