ChemSpider 2D Image | 2-PIPERIDIN-4-YL-BENZOOXAZOLE | C12H14N2O

2-PIPERIDIN-4-YL-BENZOOXAZOLE

  • Molecular FormulaC12H14N2O
  • Average mass202.252 Da
  • Monoisotopic mass202.110611 Da
  • ChemSpider ID673725

More details:

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

2-(4-Piperidinyl)-1,3-benzoxazol [German] [ACD/IUPAC Name]
2-(4-Piperidinyl)-1,3-benzoxazole [ACD/IUPAC Name]
2-(4-Pipéridinyl)-1,3-benzoxazole [French] [ACD/IUPAC Name]
2-PIPERIDIN-4-YL-BENZOOXAZOLE
51784-03-3 [RN]
Benzoxazole, 2-(4-piperidinyl)- [ACD/Index Name]
[51784-03-3] [RN]
2-​(piperidin-​4-​yl)​benzo[d]​oxazole
2-(4-Piperidinyl)benzooxazole
2-(4-piperidyl)-1,3-benzoxazole
More...

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

MFCD01475844 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 331.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 154.3±25.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): -1.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.46
    Polar Surface Area: 38 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 176.8±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000285 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):  2893
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5873.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8598
   Biowin2 (Non-Linear Model)     :   0.8610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2457
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0702
 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):  0.038 Pa (0.000285 mm Hg)
  Log Koa (Koawin est  ): 10.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00284 
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.49 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4814 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+004
      Log Koc:  4.327 

 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 = 1.262 (BCF = 18.28)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.704E+006  hours   (1.96E+005 days)
    Half-Life from Model Lake : 5.132E+007  hours   (2.138E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00144         2.3          1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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