ChemSpider 2D Image | 5-[(2S)-2-(Methylamino)propyl]-1,2,4-benzenetriol | C10H15NO3

5-[(2S)-2-(Methylamino)propyl]-1,2,4-benzenetriol

  • Molecular FormulaC10H15NO3
  • Average mass197.231 Da
  • Monoisotopic mass197.105194 Da
  • ChemSpider ID116596

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,2,4-Benzenetriol, 5-(2-(methylamino)propyl)-, (S)-
1,2,4-Benzenetriol, 5-[(2S)-2-(methylamino)propyl]- [ACD/Index Name]
1,2,4-Benzenetriol, 5-[2-(methylamino)propyl]-, (S)-
136706-32-6 [RN]
5-[(2S)-2-(Methylamino)propyl]-1,2,4-benzenetriol [ACD/IUPAC Name]
5-[(2S)-2-(Méthylamino)propyl]-1,2,4-benzènetriol [French] [ACD/IUPAC Name]
5-[(2S)-2-(Methylamino)propyl]-1,2,4-benzoltriol [German] [ACD/IUPAC Name]
2,4,5-trihydroxymethamphetamine
5-[(2S)-2-(Methylamino)propyl]benzene-1,2,4-triol
Tri-HO-MA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 388.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 175.5±9.9 °C
Index of Refraction: 1.595
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 159.7±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-007  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  3.77e+005
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8076e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.605E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -15.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2096
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2622
   Biowin6 (MITI Non-Linear Model):   0.1264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6179
 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):  0.00127 Pa (9.51E-006 mm Hg)
  Log Koa (Koawin est  ): 16.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0787 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.1926 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.722 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7129
      Log Koc:  3.853 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.08E+014  hours   (1.283E+013 days)
    Half-Life from Model Lake :  3.36E+015  hours   (1.4E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       6.69e-011       0.891        1000       
   Water     36.1            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

Click to predict properties on the Chemicalize site


Advertisement