ChemSpider 2D Image | 1,5-Di(p-aminophenoxy)pentane | C17H22N2O2

1,5-Di(p-aminophenoxy)pentane

  • Molecular FormulaC17H22N2O2
  • Average mass286.369 Da
  • Monoisotopic mass286.168121 Da
  • ChemSpider ID13546

More details:






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

1,5-bis-(4-Aminophenoxy)pentane
1,5-Di(p-aminophenoxy)pentane
2391-56-2 [RN]
4,4'-(1,5-Pentanediylbis(oxy))bisbenzenamine
4,4'-[1,5-Pentandiylbis(oxy)]dianilin [German] [ACD/IUPAC Name]
4,4'-[1,5-Pentanediylbis(oxy)]dianiline [ACD/IUPAC Name]
4,4'-[1,5-Pentanediylbis(oxy)]dianiline [French] [ACD/IUPAC Name]
4,4'-[Pentane-1,5-diylbis(oxy)]dianiline
4-{[5-(4-aminophenoxy)pentyl]oxy}phenylamine
Benzenamine, 4,4'-[1,5-pentanediylbis(oxy)]bis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02039941 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar B21434
      26-36/37 Alfa Aesar B21434
      H302-H315-H319-H335 Alfa Aesar B21434
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21434
      Warning Alfa Aesar B21434
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B21434

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 510.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 286.5±19.6 °C
Index of Refraction: 1.599
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 16.21
ACD/KOC (pH 5.5): 201.37
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.04
ACD/KOC (pH 7.4): 460.07
Polar Surface Area: 71 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 252.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-008  (Modified Grain method)
    Subcooled liquid VP: 9.79E-007 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):  16.81
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-013  atm-m3/mole
   Group Method:   3.79E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.433E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4075
   Biowin2 (Non-Linear Model)     :   0.4073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1802  (months      )
   Biowin4 (Primary Survey Model) :   3.3720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2481
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  0.000131 Pa (9.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  31.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.454 
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7005 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+004
      Log Koc:  4.004 

 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 = 1.953 (BCF = 89.78)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.614E+007  hours   (1.089E+006 days)
    Half-Life from Model Lake : 2.852E+008  hours   (1.188E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000377        1.22         1000       
   Water     9.35            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.709           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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