ChemSpider 2D Image | 2-(1-Naphthylmethyl)-5-{[2-(1-piperidinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile | C22H24N4O

2-(1-Naphthylmethyl)-5-{[2-(1-piperidinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID577103

More details:

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

2-(1-Naphthylmethyl)-5-{[2-(1-piperidinyl)ethyl]amino}-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-(1-Naphthylmethyl)-5-{[2-(1-piperidinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-(1-Naphthylmethyl)-5-{[2-(piperidin-1-yl)ethyl]amino}-1,3-oxazole-4-carbonitrile
2-(1-Naphtylméthyl)-5-{[2-(1-pipéridinyl)éthyl]amino}-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-(1-naphthalenylmethyl)-5-[[2-(1-piperidinyl)ethyl]amino]- [ACD/Index Name]
2-(naphthalen-1-ylmethyl)-5-(2-piperidin-1-ylethylamino)-1,3-oxazole-4-carbonitrile
2-(naphthalen-1-ylmethyl)-5-{[2-(piperidin-1-yl)ethyl]amino}-1,3-oxazole-4-carbonitrile
2-(naphthylmethyl)-5-[(2-piperidylethyl)amino]-1,3-oxazole-4-carbonitrile
2-Naphthalen-1-ylmethyl-5-(2-piperidin-1-yl-ethylamino)-oxazole-4-carbonitrile
843630-98-8 [RN]

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

MLS000042401 [DBID]
SMR000044163 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 599.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.4±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 106.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.73
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 10.96
    ACD/KOC (pH 7.4): 72.39
    Polar Surface Area: 65 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 62.2±5.0 dyne/cm
    Molar Volume: 293.7±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-008 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):  4.866
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -13.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4986
   Biowin2 (Non-Linear Model)     :   0.2653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8556  (months      )
   Biowin4 (Primary Survey Model) :   2.7976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3318
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8545
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 18.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  5.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.6820 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.194E+005
      Log Koc:  5.716 

 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 = 2.712 (BCF = 515.5)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.563E+012  hours   (1.484E+011 days)
    Half-Life from Model Lake : 3.887E+013  hours   (1.619E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       1.18e-007       1.45         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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