ChemSpider 2D Image | 1,1'-[1,4-Phenylenebis(oxy)]bis{3-[(2-furylmethyl)amino]propan-2-ol} | C22H28N2O6

1,1'-[1,4-Phenylenebis(oxy)]bis{3-[(2-furylmethyl)amino]propan-2-ol}

  • Molecular FormulaC22H28N2O6
  • Average mass416.467 Da
  • Monoisotopic mass416.194733 Da
  • ChemSpider ID2370896

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

1,1'-[1,4-Phenylenebis(oxy)]bis{3-[(2-furylmethyl)amino]propan-2-ol}
2-Propanol, 1,1'-[1,4-phenylenebis(oxy)]bis[3-[(2-furanylmethyl)amino]-
2-Propanol, 3,3'-[1,4-phenylenebis(oxy)]bis[1-[(2-furanylmethyl)amino]- [ACD/Index Name]
3,3'-[1,4-Phenylenbis(oxy)]bis{1-[(2-furylmethyl)amino]-2-propanol} [German] [ACD/IUPAC Name]
3,3'-[1,4-Phenylenebis(oxy)]bis{1-[(2-furylmethyl)amino]-2-propanol} [ACD/IUPAC Name]
3,3'-[1,4-Phénylènebis(oxy)]bis{1-[(2-furylméthyl)amino]-2-propanol} [French] [ACD/IUPAC Name]
1-(furan-2-ylmethylamino)-3-[4-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
1,1'-[benzene-1,4-diylbis(oxy)]bis{3-[(furan-2-ylmethyl)amino]propan-2-ol}
1-[(Furan-2-ylmethyl)-amino]-3-(4-{3-[(furan-2-ylmethyl)-amino]-2-hydroxy-propoxy}-phenoxy)-propan-2-ol
1-{[(furan-2-yl)methyl]amino}-3-[4-(3-{[(furan-2-yl)methyl]amino}-2-hydroxypropoxy)phenoxy]propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00733650 [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: 610.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 322.9±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: -0.18
    ACD/LogD (pH 5.5): -2.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.28
    Polar Surface Area: 109 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 336.9±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 3.11E-012 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):  1073
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.550E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -17.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4382
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 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):  4.15E-010 Pa (3.11E-012 mm Hg)
  Log Koa (Koawin est  ): 19.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+003 
       Octanol/air (Koa) model:  9.02E+006 
   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 = 399.5812 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.273 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4082
      Log Koc:  3.611 

 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 = -0.123 (BCF = 0.7537)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.613E+016  hours   (1.922E+015 days)
    Half-Life from Model Lake : 5.033E+017  hours   (2.097E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.26e-007       0.642        1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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