ChemSpider 2D Image | N,N-Diethyl-4,4-diphenyl-2-butyn-1-amine | C20H23N

N,N-Diethyl-4,4-diphenyl-2-butyn-1-amine

  • Molecular FormulaC20H23N
  • Average mass277.403 Da
  • Monoisotopic mass277.183044 Da
  • ChemSpider ID1174333

More details:

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

2-Butyn-1-amine, N,N-diethyl-4,4-diphenyl- [ACD/Index Name]
N,N-Diethyl-4,4-diphenyl-2-butin-1-amin [German] [ACD/IUPAC Name]
N,N-Diethyl-4,4-diphenyl-2-butyn-1-amine [ACD/IUPAC Name]
N,N-Diéthyl-4,4-diphényl-2-butyn-1-amine [French] [ACD/IUPAC Name]
N,N-Diethyl-4,4-diphenylbut-2-yn-1-amine
(4,4-Diphenyl-but-2-ynyl)-diethyl-amine
133284-95-4 [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: 409.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 179.7±25.6 °C
    Index of Refraction: 1.564
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 15.79
    ACD/KOC (pH 5.5): 46.05
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 765.25
    ACD/KOC (pH 7.4): 2232.19
    Polar Surface Area: 3 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 275.7±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-006  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  19.72
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.646E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7211
   Biowin2 (Non-Linear Model)     :   0.7353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0235
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9192
 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):  0.00417 Pa (3.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0253 
       Mackay model           :  0.0544 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5850 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 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): 0.0398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.655E+005
      Log Koc:  5.752 

 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 = 2.846 (BCF = 701.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+004  hours   (664 days)
    Half-Life from Model Lake :  1.74E+005  hours   (7249 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0634          1.97         1000       
   Water     13.9            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  13.4            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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