ChemSpider 2D Image | N,N-Diisobutyl-1,6-hexanediamine | C14H32N2

N,N-Diisobutyl-1,6-hexanediamine

  • Molecular FormulaC14H32N2
  • Average mass228.417 Da
  • Monoisotopic mass228.256546 Da
  • ChemSpider ID13184016

More details:

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

(6-AMINOHEXYL)BIS(2-METHYLPROPYL)AMINE
1,6-Hexanediamine, N1,N1-bis(2-methylpropyl)- [ACD/Index Name]
16121-92-9 [RN]
N,N-Diisobutyl-1,6-hexandiamin [German] [ACD/IUPAC Name]
N,N-Diisobutyl-1,6-hexanediamine [ACD/IUPAC Name]
N,N-Diisobutyl-1,6-hexanediamine [French] [ACD/IUPAC Name]
106841-69-4 [RN]
5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-pentanoic acid;Fmoc-D-Glu-NH2
6-diisobutylaminohexylamine
AGN-PC-01NPI6
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.8±0.1 g/cm3
    Boiling Point: 273.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 118.2±13.1 °C
    Index of Refraction: 1.458
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): -0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 30.7±3.0 dyne/cm
    Molar Volume: 271.3±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00238  (Modified Grain method)
    Subcooled liquid VP: 0.00462 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):  171.9
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  793.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-008  atm-m3/mole
   Group Method:   1.04E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.161E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -5.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5874
   Biowin2 (Non-Linear Model)     :   0.2062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2767
   Biowin6 (MITI Non-Linear Model):   0.1325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5036
 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):  0.616 Pa (0.00462 mm Hg)
  Log Koa (Koawin est  ): 9.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E-006 
       Octanol/air (Koa) model:  0.000468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000176 
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8298 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.397E+004
      Log Koc:  4.145 

 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 = 2.243 (BCF = 175.2)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8510  hours   (354.6 days)
    Half-Life from Model Lake : 9.296E+004  hours   (3873 days)

 Removal In Wastewater Treatment:
    Total removal:              22.58  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0716          1.82         1000       
   Water     16.9            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  2.61            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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