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

N,N'-Dibutyl-1,6-hexanediamine

  • Molecular FormulaC14H32N2
  • Average mass228.417 Da
  • Monoisotopic mass228.256546 Da
  • ChemSpider ID19729

More details:

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

1,6-Hexanediamine, N1,N6-dibutyl- [ACD/Index Name]
225-417-7 [EINECS]
4835-11-4 [RN]
N,N'-Dibutyl-1,6-hexandiamin [German] [ACD/IUPAC Name]
N,N'-Dibutyl-1,6-hexanediamine [ACD/IUPAC Name]
N,N'-Dibutyl-1,6-hexanediamine [French] [ACD/IUPAC Name]
N,N'-Dibutylhexane-1,6-diamine
N,N'-di-n-Butyl-1,6-hexanediamine
04/11/4835
1,6-Hexanediamine, N,N'-dibutyl-
More...

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

846A8RML53 [DBID]
04.11.4835 [DBID]
460974_ALDRICH [DBID]
BRN 1748236 [DBID]
HSDB 6081 [DBID]
UNII:846A8RML53 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 300.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 166.6±12.5 °C
Index of Refraction: 1.447
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 277.3±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000585  (Modified Grain method)
    BP  (exp database):  138.5 @ 3.5 mm Hg deg C
    Subcooled liquid VP: 0.00161 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):  78.01
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.29 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:   2.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.254E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -5.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1633
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3399  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1429  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6930
   Biowin6 (MITI Non-Linear Model):   0.6353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7079
 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):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 9.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.0859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8466 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.162E+004
      Log Koc:  4.335 

 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 = 1.553 (BCF = 35.71)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.457E+004  hours   (1440 days)
    Half-Life from Model Lake : 3.772E+005  hours   (1.572E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.176           1.43         1000       
   Water     24.4            208          1000       
   Soil      72.3            416          1000       
   Sediment  3.18            1.87e+003    0          
     Persistence Time: 318 hr

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