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ChemSpider 2D Image | N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-2,2-diphenylacetamide | C25H28N2O2

N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-2,2-diphenylacetamide

  • Molecular FormulaC25H28N2O2
  • Average mass388.502 Da
  • Monoisotopic mass388.215088 Da
  • ChemSpider ID17324980

More details:

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

Benzeneacetamide, N-[2-(2-furanyl)-2-(1-piperidinyl)ethyl]-α-phenyl- [ACD/Index Name]
N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(1-pipéridinyl)éthyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(piperidin-1-yl)ethyl]-2,2-diphenylacetamide
942855-38-1 [RN]
AKOS001542837
AKOS016330379
CHEMBL1308256
HMS2737L13
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 568.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.6±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 3.44
    ACD/KOC (pH 5.5): 18.88
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 172.48
    ACD/KOC (pH 7.4): 947.19
    Polar Surface Area: 45 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 339.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.3439
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -12.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8783
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0008  (months      )
   Biowin4 (Primary Survey Model) :   3.1459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1665
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2332
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  3.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8008 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.57E+006
      Log Koc:  6.933 

 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 = 2.925 (BCF = 841.7)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.317E+011  hours   (5.489E+009 days)
    Half-Life from Model Lake : 1.437E+012  hours   (5.988E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       2.37e-005       1.11         1000       
   Water     7.15            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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