ChemSpider 2D Image | DIETHYLNORSPERMINE | C13H32N4


  • Molecular FormulaC13H32N4
  • Average mass244.420 Da
  • Monoisotopic mass244.262695 Da
  • ChemSpider ID4131

More details:

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

1,3-Propanediamine, N1,N3-bis[3-(ethylamino)propyl]- [ACD/Index Name]
121749-39-1 [RN]
N1,N1'-1,3-Propandiylbis(N3-ethyl-1,3-propandiamin) [German] [ACD/IUPAC Name]
N1,N1'-1,3-Propanediylbis(N3-ethyl-1,3-propanediamine) [ACD/IUPAC Name]
N1,N1'-1,3-Propanediylbis(N3-éthyl-1,3-propanediamine) [French] [ACD/IUPAC Name]
1,3-Propanediamine, N,N'-bis(3-(ethylamino)propyl)-

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

Bio1_000478 [DBID]
Bio1_000967 [DBID]
Bio1_001456 [DBID]
DE 333 [DBID]
NCGC00024603-01 [DBID]
Tocris-0468 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 357.1±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 171.9±14.1 °C
    Index of Refraction: 1.463
    Molar Refractivity: 76.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): -5.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 48 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 31.8±3.0 dyne/cm
    Molar Volume: 278.4±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) =  0.74
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  339.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  107.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.61E-005  (Modified Grain method)
        Subcooled liquid VP: 0.00023 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):  6.025e+004
           log Kow used: 0.74 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.85E-015  atm-m3/mole
       Group Method:   1.73E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.927E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.74  (KowWin est)
      Log Kaw used:  -13.121  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.861
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2465
       Biowin2 (Non-Linear Model)     :   0.9816
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7568  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6682  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6625
       Biowin6 (MITI Non-Linear Model):   0.2879
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.6720
     Ready Biodegradability Prediction:   YES
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0307 Pa (0.00023 mm Hg)
      Log Koa (Koawin est  ): 13.861
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.78E-005 
           Octanol/air (Koa) model:  17.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00352 
           Mackay model           :  0.00777 
           Octanol/air (Koa) model:  0.999 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 338.0503 E-12 cm3/molecule-sec
          Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.781 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00564 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.27E+004
          Log Koc:  4.104 
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.74 (estimated)
     Volatilization from Water:
        Henry LC:  1.73E-017 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 5.291E+013  hours   (2.205E+012 days)
        Half-Life from Model Lake : 5.772E+014  hours   (2.405E+013 days)
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       3.97e-010       0.759        1000       
       Water     36.3            360          1000       
       Soil      63.6            720          1000       
       Sediment  0.0699          3.24e+003    0          
         Persistence Time: 597 hr

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