ChemSpider 2D Image | (2S)-2-(3,4-Dihydroxyphenyl)-2-hydroxyethanaminium | C8H12NO3

(2S)-2-(3,4-Dihydroxyphenyl)-2-hydroxyethanaminium

  • Molecular FormulaC8H12NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5296730

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(3,4-Dihydroxyphenyl)-2-hydroxyethanaminium [ACD/IUPAC Name]
(2S)-2-(3,4-Dihydroxyphenyl)-2-hydroxyethanaminium [German] [ACD/IUPAC Name]
(2S)-2-(3,4-Dihydroxyphényl)-2-hydroxyéthanaminium [French] [ACD/IUPAC Name]
Benzeneethanaminium, β,3,4-trihydroxy-, (βS)- [ACD/Index Name]
55-27-6 [RN]

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

ZINC00057623 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 9.99E-010 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: -4.12 (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:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.12  (KowWin est)
  Log Kaw used:  -23.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0569
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0958  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.7111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4654
 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):  1.33E-007 Pa (9.99E-010 mm Hg)
  Log Koa (Koawin est  ): 19.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  1.53E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8884 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.08
      Log Koc:  1.983 

 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: -4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.563E+022  hours   (1.068E+021 days)
    Half-Life from Model Lake : 2.796E+023  hours   (1.165E+022 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       8.31e-016       3.48         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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