ChemSpider 2D Image | K1OA38R0EZ | C8H11NO

K1OA38R0EZ

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID11008

More details:






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

2-(3-HYDROXYPHENYL)ETHYLAMINE
3-(2-Aminoethyl)phenol [ACD/IUPAC Name]
3-(2-Aminoethyl)phenol [German] [ACD/IUPAC Name]
3-(2-Aminoéthyl)phénol [French] [ACD/IUPAC Name]
3-hydroxyphenethylamine
588-05-6 [RN]
K1OA38R0EZ
M-hydroxyphenethylamine
m-tyramine
Phenol, 3-(2-aminoethyl)- [ACD/Index Name]
More...

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

DivK1c_007036 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
KBio1_001980 [DBID]
KBio2_002066 [DBID]
KBio2_004634 [DBID]
KBio2_007202 [DBID]
KBioSS_002066 [DBID]
SpecPlus_000940 [DBID]
Spectrum_001586 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 275.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 120.4±20.4 °C
Index of Refraction: 1.577
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 124.4±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00317  (Modified Grain method)
    Subcooled liquid VP: 0.00673 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):  6.169e+005
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2548e+005 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 :   8.45E-011  atm-m3/mole
   Group Method:   2.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.275E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -8.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0065
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4281
   Biowin6 (MITI Non-Linear Model):   0.3905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6166
 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):  0.897 Pa (0.00673 mm Hg)
  Log Koa (Koawin est  ): 9.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-006 
       Octanol/air (Koa) model:  0.000515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.0396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7861 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1162
      Log Koc:  3.065 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.075E+007  hours   (1.281E+006 days)
    Half-Life from Model Lake : 3.355E+008  hours   (1.398E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000505        2.22         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr




                    

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