ChemSpider 2D Image | 1,1'-[1,4-Phenylenebis(oxy)]bis[3-(benzylamino)propan-2-ol] | C26H32N2O4

1,1'-[1,4-Phenylenebis(oxy)]bis[3-(benzylamino)propan-2-ol]

  • Molecular FormulaC26H32N2O4
  • Average mass436.543 Da
  • Monoisotopic mass436.236206 Da
  • ChemSpider ID3048821

More details:

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

1,1'-[1,4-Phenylenebis(oxy)]bis[3-(benzylamino)propan-2-ol]
1-Benzylamino-3-[4-(3-benzylamino-2-hydroxy-propoxy)-phenoxy]-propan-2-ol
2-Propanol, 1,1'-[1,4-phenylenebis(oxy)]bis[3-[(phenylmethyl)amino]-
2-Propanol, 3,3'-[1,4-phenylenebis(oxy)]bis[1-[(phenylmethyl)amino]- [ACD/Index Name]
3,3'-[1,4-Phenylenbis(oxy)]bis[1-(benzylamino)-2-propanol] [German] [ACD/IUPAC Name]
3,3'-[1,4-Phenylenebis(oxy)]bis[1-(benzylamino)-2-propanol] [ACD/IUPAC Name]
3,3'-[1,4-Phénylènebis(oxy)]bis[1-(benzylamino)-2-propanol] [French] [ACD/IUPAC Name]
1-(benzylamino)-3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
1,1'-[benzene-1,4-diylbis(oxy)]bis[3-(benzylamino)propan-2-ol]
332150-46-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 638.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 340.2±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 126.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): -1.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.15
    Polar Surface Area: 83 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 371.3±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-016  (Modified Grain method)
    Subcooled liquid VP: 1.54E-013 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):  67.34
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  414.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.683E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -17.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6848
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2927
   Biowin6 (MITI Non-Linear Model):   0.0456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6702
 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):  2.05E-011 Pa (1.54E-013 mm Hg)
  Log Koa (Koawin est  ): 20.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+005 
       Octanol/air (Koa) model:  1.63E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.8725 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+004
      Log Koc:  4.143 

 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 = 0.848 (BCF = 7.045)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.705E+016  hours   (1.96E+015 days)
    Half-Life from Model Lake : 5.133E+017  hours   (2.139E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.97e-006       1.13         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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