ChemSpider 2D Image | N,N,N',N'-Tetraallylmethanediamine | C13H22N2

N,N,N',N'-Tetraallylmethanediamine

  • Molecular FormulaC13H22N2
  • Average mass206.327 Da
  • Monoisotopic mass206.178299 Da
  • ChemSpider ID203792

More details:






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

Methanediamine, N,N,N',N'-tetra-2-propen-1-yl- [ACD/Index Name]
N,N,N',N'-Tetraallylmethandiamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraallylmethanediamine [ACD/IUPAC Name]
N,N,N',N'-Tétraallylméthanediamine [French] [ACD/IUPAC Name]
[6321-38-6] [RN]
{[BIS(PROP-2-EN-1-YL)AMINO]METHYL}BIS(PROP-2-EN-1-YL)AMINE
1,1'-Methylene-bis(di-2-propenylamine)
6321-38-6 [RN]
BIS(DIALLYLAMINO) METHANE
BIS(DIALLYLAMINO)METHANE
More...

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

NSC32649 [DBID]
NSC46452 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 246.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 92.4±12.4 °C
Index of Refraction: 1.488
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 50.83
ACD/KOC (pH 5.5): 449.17
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.11
ACD/KOC (pH 7.4): 1079.11
Polar Surface Area: 6 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 238.0±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0198  (Modified Grain method)
    Subcooled liquid VP: 0.0211 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):  2356
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2712.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.282E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -3.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2388
   Biowin2 (Non-Linear Model)     :   0.0125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2336  (months      )
   Biowin4 (Primary Survey Model) :   2.9740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2500
   Biowin6 (MITI Non-Linear Model):   0.0678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0660
 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):  2.81 Pa (0.0211 mm Hg)
  Log Koa (Koawin est  ): 5.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-005 
       Mackay model           :  8.53E-005 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.7265 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.833 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.800000 E-17 cm3/molecule-sec
      Half-Life =     0.239 Days (at 7E11 mol/cm3)
      Half-Life =      5.730 Hrs
   Fraction sorbed to airborne particulates (phi): 6.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5598
      Log Koc:  3.748 

 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 = 1.323 (BCF = 21.06)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.94  hours   (2.122 days)
    Half-Life from Model Lake :      676.1  hours   (28.17 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.40  percent
    Total to Air:                0.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0289          0.646        1000       
   Water     18.7            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.206           1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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