ChemSpider 2D Image | N-(6-Aminohexyl)-1,6-hexanediamine | C12H29N3

N-(6-Aminohexyl)-1,6-hexanediamine

  • Molecular FormulaC12H29N3
  • Average mass215.379 Da
  • Monoisotopic mass215.236145 Da
  • ChemSpider ID8582

More details:

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

N-(6-Aminohexyl)-1,6-hexanediamine [ACD/IUPAC Name]
1,6-Hexanediamine, N- (6-aminohexyl)-
1,6-Hexanediamine, N1-(6-aminohexyl)- [ACD/Index Name]
143-23-7 [RN]
205-593-1 [EINECS]
6,6'-Iminodihexylamine
BID902UF5V
bis(6-aminohexyl)amine
Bis(hexamethylene)triamine
MO1186250
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2323517 [DBID]
MFCD00010448 [DBID]
[HSDB 5646 [DBID]
421960_ALDRICH [DBID]
AI3-01596 [DBID]
Ansul ether 181AT [DBID]
BRN 1760005 [DBID]
E181 (Ether) [DBID]
HSDB 5646 [DBID]
Nissan uniox MM 200 [DBID] [Trade name]
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: 332.8±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 175.2±22.6 °C
    Index of Refraction: 1.475
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 5
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): -4.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 242.8±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000474  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  220 @ 20 mm Hg deg C
    Subcooled liquid VP: 0.000558 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):  1.084e+004
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6037e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-012  atm-m3/mole
   Group Method:   1.73E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -9.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1065
   Biowin2 (Non-Linear Model)     :   0.9637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7642
   Biowin6 (MITI Non-Linear Model):   0.6475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6798
 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):  0.0744 Pa (0.000558 mm Hg)
  Log Koa (Koawin est  ): 11.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-005 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.0405 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.172E+004
      Log Koc:  4.069 

 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 = 0.683 (BCF = 4.822)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.967E+009  hours   (2.07E+008 days)
    Half-Life from Model Lake : 5.418E+010  hours   (2.258E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       3.44e-006       1.61         1000       
   Water     25.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 687 hr

    Click to predict properties on the Chemicalize site


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