ChemSpider 2D Image | N,N,N',N'-Tetramethyl-2,14-hexadecadiyne-1,16-diamine | C20H36N2

N,N,N',N'-Tetramethyl-2,14-hexadecadiyne-1,16-diamine

  • Molecular FormulaC20H36N2
  • Average mass304.513 Da
  • Monoisotopic mass304.287842 Da
  • ChemSpider ID1492117

More details:

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

2,14-Hexadecadiyne-1,16-diamine, N1,N1,N16,N16-tetramethyl- [ACD/Index Name]
N,N,N',N'-Tetramethyl-2,14-hexadecadiin-1,16-diamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetramethyl-2,14-hexadecadiyne-1,16-diamine [ACD/IUPAC Name]
N,N,N',N'-Tétraméthyl-2,14-hexadécadiyne-1,16-diamine [French] [ACD/IUPAC Name]
N,N,N',N'-tetramethylhexadeca-2,14-diyne-1,16-diamine
28010-80-2 [RN]
AC1LZKYX
AGN-PC-0KAL7E
AKOS005467560
MCULE-3172174679
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 396.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 172.0±11.5 °C
    Index of Refraction: 1.490
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 5.85
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1319.04
    ACD/KOC (pH 7.4): 4509.76
    Polar Surface Area: 6 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 339.8±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-006  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  4.432
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -6.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1921
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0166  (months      )
   Biowin4 (Primary Survey Model) :   2.8324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3200
 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):  0.00476 Pa (3.57E-005 mm Hg)
  Log Koa (Koawin est  ): 11.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00063 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.0336 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.374E+005
      Log Koc:  5.528 

 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 = 2.289 (BCF = 194.5)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+005  hours   (8618 days)
    Half-Life from Model Lake : 2.256E+006  hours   (9.402E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0102          1.16         1000       
   Water     6.43            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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