ChemSpider 2D Image | 1-[5-(2-Aminoethyl)-2-hydroxyphenyl]ethanone | C10H13NO2

1-[5-(2-Aminoethyl)-2-hydroxyphenyl]ethanone

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID137373

More details:






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

1-[5-(2-Aminoethyl)-2-hydroxyphenyl]ethanon [German] [ACD/IUPAC Name]
1-[5-(2-Aminoethyl)-2-hydroxyphenyl]ethanone [ACD/IUPAC Name]
1-[5-(2-Aminoéthyl)-2-hydroxyphényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(5-(2-aminoethyl)-2-hydroxyphenyl)-
Ethanone, 1-[5-(2-aminoethyl)-2-hydroxyphenyl]- [ACD/Index Name]
73200-72-3 [RN]
ETHANONE,1-(5-(2-AMINOETHYL)-2-HYDROXYPHENYL)-
MFCD20709865

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 329.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 153.1±25.1 °C
Index of Refraction: 1.571
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -1.74
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: 63 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 155.9±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  1.62e+005
       log Kow used: 1.32 (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
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-010  atm-m3/mole
   Group Method:   4.55E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.818E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9934
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4130
   Biowin6 (MITI Non-Linear Model):   0.2837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2405
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 9.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.000647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.0492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0883 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331.2
      Log Koc:  2.520 

 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 = -0.527 (BCF = 0.297)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+006  hours   (1.683E+005 days)
    Half-Life from Model Lake : 4.408E+007  hours   (1.836E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00415         3.66         1000       
   Water     31.4            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 630 hr




                    

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