ChemSpider 2D Image | 3-[2-(1-Benzyl-4-piperidinyl)ethyl]-6-methoxy-1,2-benzoxazole | C22H26N2O2

3-[2-(1-Benzyl-4-piperidinyl)ethyl]-6-methoxy-1,2-benzoxazole

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID7974268

More details:

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

1,2-Benzisoxazole, 6-methoxy-3-[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]- [ACD/Index Name]
3-[2-(1-Benzyl-4-piperidinyl)ethyl]-6-methoxy-1,2-benzoxazol [German] [ACD/IUPAC Name]
3-[2-(1-Benzyl-4-piperidinyl)ethyl]-6-methoxy-1,2-benzoxazole [ACD/IUPAC Name]
3-[2-(1-Benzyl-4-pipéridinyl)éthyl]-6-méthoxy-1,2-benzoxazole [French] [ACD/IUPAC Name]
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methoxy-1,2-benzoxazole
6-methoxy-3-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-1,2-benzisoxazole
3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-6-methoxy-benzo[d]isoxazole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL418955/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 489.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.9±24.6 °C
Index of Refraction: 1.593
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 2.35
ACD/KOC (pH 5.5): 9.62
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 68.42
ACD/KOC (pH 7.4): 280.56
Polar Surface Area: 39 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 308.2±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-007 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):  1.187
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6901
   Biowin2 (Non-Linear Model)     :   0.6068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0589  (months      )
   Biowin4 (Primary Survey Model) :   3.0676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1246
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2293
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 14.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  77.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.0932 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.637E+006
      Log Koc:  6.421 

 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 = 3.558 (BCF = 3616)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.168E+007  hours   (1.736E+006 days)
    Half-Life from Model Lake : 4.546E+008  hours   (1.894E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000457        1.61         1000       
   Water     3.95            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  35.8            1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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