ChemSpider 2D Image | 2-{(3R)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]-3-piperidinyl}-2,2-diphenylacetamide | C29H32N2O2

2-{(3R)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]-3-piperidinyl}-2,2-diphenylacetamide

  • Molecular FormulaC29H32N2O2
  • Average mass440.577 Da
  • Monoisotopic mass440.246368 Da
  • ChemSpider ID17235287
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-{(3R)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]-3-piperidinyl}-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
2-{(3R)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]-3-piperidinyl}-2,2-diphenylacetamide [ACD/IUPAC Name]
2-{(3R)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)éthyl]-3-pipéridinyl}-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
3-Piperidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, (3R)- [ACD/Index Name]
UK-201844

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 627.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.2±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 7.14
ACD/KOC (pH 5.5): 23.30
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 288.41
ACD/KOC (pH 7.4): 941.29
Polar Surface Area: 56 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 375.5±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.17E-011 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):  0.02715
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -14.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8562
   Biowin2 (Non-Linear Model)     :   0.9240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5406  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5453
 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):  5.56E-009 Pa (4.17E-011 mm Hg)
  Log Koa (Koawin est  ): 19.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  540 
       Octanol/air (Koa) model:  1.64E+007 
   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 = 162.5606 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 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    :  2.493E+007
      Log Koc:  7.397 

 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 = 3.627 (BCF = 4234)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.032E+012  hours   (3.347E+011 days)
    Half-Life from Model Lake : 8.763E+013  hours   (3.651E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       6.99e-006       1.58         1000       
   Water     1.75            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  30.2            3.89e+004    0          
     Persistence Time: 1.16e+004 hr




                    

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