ChemSpider 2D Image | N,N,N',N'-Tetraallyl-1,3-propanediamine | C15H26N2

N,N,N',N'-Tetraallyl-1,3-propanediamine

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID8713075

More details:






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

1,3-Propanediamine, N1,N1,N3,N3-tetra-2-propen-1-yl- [ACD/Index Name]
N,N,N',N'-tetra(prop-2-en-1-yl)propane-1,3-diamine
N,N,N',N'-Tetraallyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraallyl-1,3-propanediamine [ACD/IUPAC Name]
N,N,N',N'-Tétraallyl-1,3-propanediamine [French] [ACD/IUPAC Name]
{3-[BIS(PROP-2-EN-1-YL)AMINO]PROPYL}BIS(PROP-2-EN-1-YL)AMINE
1,3-BIS(DIALLYLAMINO) PROPANE
1,3-BIS(DIALLYLAMINO)PROPANE
54391-07-0 [RN]
N,N,N',N'-Tetraallyl-propane-1,3-diamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 292.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 118.3±12.4 °C
Index of Refraction: 1.487
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.57
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 37.51
ACD/KOC (pH 7.4): 276.80
Polar Surface Area: 6 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 271.0±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00232  (Modified Grain method)
    Subcooled liquid VP: 0.00383 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):  242.4
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.952E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2254
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1716  (months      )
   Biowin4 (Primary Survey Model) :   2.9336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2654
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0140
 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):  0.511 Pa (0.00383 mm Hg)
  Log Koa (Koawin est  ): 9.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-006 
       Octanol/air (Koa) model:  0.000258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.0202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.7259 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.130 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): 0.000341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.904E+004
      Log Koc:  4.280 

 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 = 2.080 (BCF = 120.2)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9447  hours   (393.6 days)
    Half-Life from Model Lake : 1.032E+005  hours   (4299 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0214          0.756        1000       
   Water     14.1            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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