ChemSpider 2D Image | 1,3-Bis(4-aminophenoxy)propane | C15H18N2O2

1,3-Bis(4-aminophenoxy)propane

  • Molecular FormulaC15H18N2O2
  • Average mass258.316 Da
  • Monoisotopic mass258.136841 Da
  • ChemSpider ID497991

More details:

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

1,3-Bis(4-aminophenoxy)propane
4,4'-(1,3-Propanediyl)dioxydianiline
4,4'-(TRIMETHYLENEDIOXY)DIANILINE
4,4'-[1,3-Propandiylbis(oxy)]dianilin [German] [ACD/IUPAC Name]
4,4'-[1,3-Propanediyl]bis[oxy]-bis-benzeneamine
4,4'-[1,3-Propanediylbis(oxy)]dianiline [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]dianiline [French] [ACD/IUPAC Name]
4-[3-(4-aminophenoxy)propoxy]phenylamine
52980-20-8 [RN]
Benzenamine, 4,4'-[1,3-propanediylbis(oxy)]bis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02165123 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 259.7±16.8 °C
Index of Refraction: 1.618
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 85.64
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.19
ACD/KOC (pH 7.4): 182.75
Polar Surface Area: 71 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 219.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 3.64E-006 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):  167.4
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-013  atm-m3/mole
   Group Method:   1.90E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -10.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.5058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2422  (months      )
   Biowin4 (Primary Survey Model) :   3.4125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2327
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0490
 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):  0.000485 Pa (3.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00618 
       Octanol/air (Koa) model:  5.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2071 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2964
      Log Koc:  3.472 

 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 = 1.197 (BCF = 15.74)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.953E+007  hours   (2.064E+006 days)
    Half-Life from Model Lake : 5.403E+008  hours   (2.251E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.000141        1.27         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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