ChemSpider 2D Image | 1-(2-Hydroxy-ethylamino)-3-phenoxy-propan-2-ol | C11H17NO3

1-(2-Hydroxy-ethylamino)-3-phenoxy-propan-2-ol

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID2386200

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

1-(2-Hydroxy-ethylamino)-3-phenoxy-propan-2-ol
1-[(2-Hydroxyethyl)amino]-3-phenoxy-2-propanol [ACD/IUPAC Name]
1-[(2-Hydroxyethyl)amino]-3-phenoxy-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Hydroxyéthyl)amino]-3-phénoxy-2-propanol [French] [ACD/IUPAC Name]
1-[(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
29607-93-0 [RN]
2-Propanol, 1-[(2-hydroxyethyl)amino]-3-phenoxy- [ACD/Index Name]
1-((2-hydroxyethyl)amino)-3-phenoxypropan-2-ol
1-(2-Hydroxyethylamino)-3-phenoxypropan-2-ol
1-(2-Hydroxyethylamino)-3-phenoxy-propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01811961 [DBID]
MFCD00448841 [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: 396.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 193.5±25.1 °C
    Index of Refraction: 1.545
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): -2.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.03
    Polar Surface Area: 62 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 183.7±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-007  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  4.34e+005
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-013  atm-m3/mole
   Group Method:   1.12E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -11.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3783
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9271  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8225
   Biowin6 (MITI Non-Linear Model):   0.8445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1361
 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):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 10.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  0.655 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4534 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+009  hours   (1.576E+008 days)
    Half-Life from Model Lake : 4.126E+010  hours   (1.719E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       7.82e-006       2.01         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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