ChemSpider 2D Image | N,N-Dimethyl-N',N'-bis(3-phenyl-2-propyn-1-yl)-1,2-ethanediamine | C22H24N2

N,N-Dimethyl-N',N'-bis(3-phenyl-2-propyn-1-yl)-1,2-ethanediamine

  • Molecular FormulaC22H24N2
  • Average mass316.439 Da
  • Monoisotopic mass316.193939 Da
  • ChemSpider ID1716520

More details:

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

1,2-Ethanediamine, N1,N1-dimethyl-N2,N2-bis(3-phenyl-2-propyn-1-yl)- [ACD/Index Name]
N,N-Dimethyl-N',N'-bis(3-phenyl-2-propin-1-yl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N',N'-bis(3-phenyl-2-propyn-1-yl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N',N'-bis(3-phényl-2-propyn-1-yl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
788816-89-7 [RN]
AC1M56E9
AGN-PC-0KEGK9
AKOS005715922
AP-518/40989031
MCULE-7088619893
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: 443.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 198.5±13.8 °C
    Index of Refraction: 1.610
    Molar Refractivity: 101.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.52
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 27.60
    ACD/KOC (pH 5.5): 69.40
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 1349.95
    ACD/KOC (pH 7.4): 3394.54
    Polar Surface Area: 6 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 293.1±5.0 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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.92E-006 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):  71.38
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.0885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0343  (months      )
   Biowin4 (Primary Survey Model) :   2.8250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1183
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8867
 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):  0.000256 Pa (1.92E-006 mm Hg)
  Log Koa (Koawin est  ): 13.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.297 
       Mackay model           :  0.484 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.3101 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.315E+006
      Log Koc:  6.119 

 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 = 2.137 (BCF = 137.2)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+008  hours   (1.561E+007 days)
    Half-Life from Model Lake : 4.087E+009  hours   (1.703E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       2.06e-005       1.12         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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