ChemSpider 2D Image | 3-({3-Methyl-6-[2-(3-pyridinyl)-1-piperidinyl]-4-hexyn-3-yl}oxy)propanenitrile | C20H27N3O

3-({3-Methyl-6-[2-(3-pyridinyl)-1-piperidinyl]-4-hexyn-3-yl}oxy)propanenitrile

  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID2965386

More details:

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

3-({3-Methyl-6-[2-(3-pyridinyl)-1-piperidinyl]-4-hexin-3-yl}oxy)propannitril [German] [ACD/IUPAC Name]
3-({3-Methyl-6-[2-(3-pyridinyl)-1-piperidinyl]-4-hexyn-3-yl}oxy)propanenitrile [ACD/IUPAC Name]
3-({3-Méthyl-6-[2-(3-pyridinyl)-1-pipéridinyl]-4-hexyn-3-yl}oxy)propanenitrile [French] [ACD/IUPAC Name]
Propanenitrile, 3-[[1-ethyl-1-methyl-4-[2-(3-pyridinyl)-1-piperidinyl]-2-butyn-1-yl]oxy]- [ACD/Index Name]
3-({3-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-yl}oxy)propanenitrile
3-[1-ethyl-1-methyl-4-(2-(3-pyridyl)piperidyl)but-2-ynyloxy]propanenitrile
3-[1-Ethyl-1-methyl-4-(3,4,5,6-tetrahydro-2H-[2,3']bipyridinyl-1-yl)-but-2-ynyloxy]-propionitrile

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

A3832/0162728 [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: 503.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.4±30.1 °C
Index of Refraction: 1.531
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 21.67
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 91.46
ACD/KOC (pH 7.4): 753.20
Polar Surface Area: 49 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 307.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  9319
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.547E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -12.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0085
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7078  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0668
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0731
 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):  0.000115 Pa (8.62E-007 mm Hg)
  Log Koa (Koawin est  ): 14.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.485 
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.8959 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.581 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.993E+004
      Log Koc:  4.476 

 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 = 1.115 (BCF = 13.03)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+011  hours   (5.018E+009 days)
    Half-Life from Model Lake : 1.314E+012  hours   (5.474E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       6.52e-008       1.77         1000       
   Water     14.8            4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.17e+003 hr

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