ChemSpider 2D Image | tyraminium | C8H12NO

tyraminium

  • Molecular FormulaC8H12NO
  • Average mass138.186 Da
  • Monoisotopic mass138.091339 Da
  • ChemSpider ID4416910

  • Charge - Charge

More details:

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

2-(4-Hydroxyphenyl)ethanaminium [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)ethanaminium [German] [ACD/IUPAC Name]
2-(4-Hydroxyphényl)éthanaminium [French] [ACD/IUPAC Name]
Phenol, 4-(2-aminoethyl)-, conjugate acid [ACD/Index Name]
tyraminium
tyraminium cation
p-hydroxyphenethylamine
2-(p-hydroxyphenyl)ethylamine
2-(4-Hydroxy-phenyl)-ethyl-ammonium
4-(2-Aminoethyl)phenol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00002233 [DBID]

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

Density:
Boiling Point: 325.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 119.2±20.4 °C
Index of Refraction:
Molar Refractivity:
#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): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 48 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  1e+006
       log Kow used: -2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3548.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.055E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.11  (KowWin est)
  Log Kaw used:  -15.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8522
   Biowin2 (Non-Linear Model)     :   0.9264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3826
   Biowin6 (MITI Non-Linear Model):   0.5163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0016
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  5.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5760 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.534 (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: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.79E+013  hours   (3.663E+012 days)
    Half-Life from Model Lake : 9.589E+014  hours   (3.995E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.69e-010       4.88         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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