ChemSpider 2D Image | 1,6-Bis(aminooxy)hexane | C6H16N2O2

1,6-Bis(aminooxy)hexane

  • Molecular FormulaC6H16N2O2
  • Average mass148.203 Da
  • Monoisotopic mass148.121185 Da
  • ChemSpider ID278535

More details:

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

1,6-Bis(aminooxy)hexan [German] [ACD/IUPAC Name]
1,6-Bis(aminooxy)hexane [ACD/IUPAC Name]
1,6-Bis(aminooxy)hexane [French] [ACD/IUPAC Name]
89379-45-3 [RN]
91219-68-0 [RN]

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

NSC235132 [DBID]
NSC235133 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 150.4±16.3 °C
Index of Refraction: 1.460
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.23
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.53
Polar Surface Area: 71 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 147.7±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0427  (Modified Grain method)
    Subcooled liquid VP: 0.0667 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):  1.551e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6303e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.369E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8717  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5677
   Biowin6 (MITI Non-Linear Model):   0.6951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9920
 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):  8.89 Pa (0.0667 mm Hg)
  Log Koa (Koawin est  ): 8.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-007 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-005 
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0658 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.601E+006  hours   (1.084E+005 days)
    Half-Life from Model Lake : 2.838E+007  hours   (1.182E+006 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       0.00617         5.34         1000       
   Water     36              360          1000       
   Soil      64              720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

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