ChemSpider 2D Image | DA0512150 | C14H23NO3

DA0512150

  • Molecular FormulaC14H23NO3
  • Average mass253.337 Da
  • Monoisotopic mass253.167801 Da
  • ChemSpider ID142425

More details:






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

1-[4-(2-Hydroxyethyl)phenoxy]-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
1-[4-(2-Hydroxyethyl)phenoxy]-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-[4-(2-Hydroxyéthyl)phénoxy]-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
3-[4-(2-Hydroxyethyl)phenoxy]-1-(N-isopropyl)aminopropan-2-ol
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneethanol
62572-94-5 [RN]
Benzeneethanol, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- [ACD/Index Name]
DA0512150
MFCD01657298
O-Demethylmetoprolol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8416818 [DBID]
9977TAV7FG [DBID]
UNII:9977TAV7FG [DBID]
6A1LL8OI12 [DBID]
GG6M992BM5 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 424.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 210.6±27.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): -1.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 62 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 233.4±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) =  1.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  382.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  132.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
        Subcooled liquid VP: 2.7E-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):  1.467e+004
           log Kow used: 1.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  82806 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.38E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.067E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.40  (KowWin est)
      Log Kaw used:  -10.747  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.147
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2848
       Biowin2 (Non-Linear Model)     :   0.9962
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8507  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7930  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5341
       Biowin6 (MITI Non-Linear Model):   0.4359
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5405
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  3.6E-005 Pa (2.7E-007 mm Hg)
      Log Koa (Koawin est  ): 12.147
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0833 
           Octanol/air (Koa) model:  0.344 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.751 
           Mackay model           :  0.87 
           Octanol/air (Koa) model:  0.965 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 140.9894 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.910 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  18.76
          Log Koc:  1.273 
    
     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 = -0.271 (BCF = 0.5359)
           log Kow used: 1.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.128E+009  hours   (8.865E+007 days)
        Half-Life from Model Lake : 2.321E+010  hours   (9.671E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.95  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       4.15e-005       1.82         1000       
       Water     30.4            360          1000       
       Soil      69.5            720          1000       
       Sediment  0.0688          3.24e+003    0          
         Persistence Time: 642 hr
    
    
    
    
                        

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