ChemSpider 2D Image | 4-Cyclopentyl-N,N-diethyl-4-methoxy-4-phenyl-2-butyn-1-amine | C20H29NO

4-Cyclopentyl-N,N-diethyl-4-methoxy-4-phenyl-2-butyn-1-amine

  • Molecular FormulaC20H29NO
  • Average mass299.450 Da
  • Monoisotopic mass299.224915 Da
  • ChemSpider ID2166352

More details:

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

2-Butyn-1-amine, 4-cyclopentyl-N,N-diethyl-4-methoxy-4-phenyl- [ACD/Index Name]
4-Cyclopentyl-N,N-diethyl-4-methoxy-4-phenyl-2-butin-1-amin [German] [ACD/IUPAC Name]
4-Cyclopentyl-N,N-diethyl-4-methoxy-4-phenyl-2-butyn-1-amine [ACD/IUPAC Name]
4-Cyclopentyl-N,N-diéthyl-4-méthoxy-4-phényl-2-butyn-1-amine [French] [ACD/IUPAC Name]
4-cyclopentyl-N,N-diethyl-4-methoxy-4-phenylbut-2-yn-1-amine
16629-67-7 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 409.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 120.2±29.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 9.07
    ACD/KOC (pH 5.5): 29.32
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 411.30
    ACD/KOC (pH 7.4): 1328.64
    Polar Surface Area: 12 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 296.8±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.69E-005 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):  8.574
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.971 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 :   1.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0035
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0838  (months      )
   Biowin4 (Primary Survey Model) :   2.9694  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6906
 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):  0.00492 Pa (3.69E-005 mm Hg)
  Log Koa (Koawin est  ): 11.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  0.0283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0215 
       Mackay model           :  0.0465 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7104 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 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): 0.034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.125E+004
      Log Koc:  4.710 

 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 = 3.057 (BCF = 1141)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.293E+004  hours   (2622 days)
    Half-Life from Model Lake : 6.867E+005  hours   (2.861E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.026           1.91         1000       
   Water     8.53            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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