ChemSpider 2D Image | 1-(4-aminophenoxy)-3-(imidazol-1-yl)propan-2-ol | C12H15N3O2

1-(4-aminophenoxy)-3-(imidazol-1-yl)propan-2-ol

  • Molecular FormulaC12H15N3O2
  • Average mass233.266 Da
  • Monoisotopic mass233.116425 Da
  • ChemSpider ID4988647

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

1-(4-Aminophenoxy)-3-(1H-imidazol-1-yl)-2-propanol [ACD/IUPAC Name]
1-(4-Aminophenoxy)-3-(1H-imidazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(4-Aminophénoxy)-3-(1H-imidazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(4-aminophenoxy)-3-(1H-imidazol-1-yl)propan-2-ol
1-(4-aminophenoxy)-3-(imidazol-1-yl)propan-2-ol
1-(4-Amino-phenoxy)-3-imidazol-1-yl-propan-2-ol
1H-Imidazole-1-ethanol, α-[(4-aminophenoxy)methyl]- [ACD/Index Name]
878668-47-4 [RN]
[878668-47-4] [RN]
1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 09627799 [DBID]
MFCD07788866 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 278.5±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 63.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.01
    ACD/LogD (pH 5.5): -1.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.86
    Polar Surface Area: 73 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 184.9±7.0 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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-010  (Modified Grain method)
    Subcooled liquid VP: 2.46E-008 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):  1.4e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.236e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -12.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6934
   Biowin2 (Non-Linear Model)     :   0.7605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3225
   Biowin6 (MITI Non-Linear Model):   0.1812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0872
 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):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 12.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.6843 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.56
      Log Koc:  1.099 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+011  hours   (4.722E+009 days)
    Half-Life from Model Lake : 1.236E+012  hours   (5.152E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.65e-006       1.74         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

    Click to predict properties on the Chemicalize site


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