ChemSpider 2D Image | Tris(hydroxymethyl)aminomethane | C4H11NO3


  • Molecular FormulaC4H11NO3
  • Average mass121.135 Da
  • Monoisotopic mass121.073891 Da
  • ChemSpider ID6257

More details:

Featured data source

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

1,3-Propanediol, 2-amino-2- (hydroxymethyl)-
1,3-Propanediol, 2-amino-2-(hydroxymethyl)- [ACD/Index Name]
1,3-Propanediol, 2-methyl- [ACD/Index Name]
201-064-4 [EINECS]
2-Amino-2-(hydroxymethyl)-1,3-propandiol [German] [ACD/IUPAC Name]
2-Amino-2-(hydroxymethyl)-1,3-propanediol [ACD/IUPAC Name]
2-Amino-2-(hydroxyméthyl)-1,3-propanediol [French] [ACD/IUPAC Name]

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

1108 [DBID]
3535773 [DBID]
MFCD00004679 [DBID]
TY2900000 [DBID]
04577_FLUKA [DBID]
21685_FLUKA [DBID]
252859_SIAL [DBID]
77-86-1,83147-39-1 [DBID]
93286_FLUKA [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with bases, strong oxidizing agents. Protect from moisture. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5900 mg kg-1, IVN-RAT LD50 1800 mg kg-1, IVN-MUS LD50 1210 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar 31801, A18494
      26-37-60 Alfa Aesar 31801, A18494
      36/37/38 Alfa Aesar 31801, A18494
      H315-H319-H335 Alfa Aesar 31801, A18494
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 31801, A18494
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 31801, A18494
      WARNING: Irritates skin and eyes Alfa Aesar 31801, A18494
    • Target Organs:

      Others TargetMol T0961
    • Chemical Class:

      A primary amino compound that is <ital>tert</ital>-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substanc e in the pH range 7<em_dash/>9; p<ital>K</ital><smallsub>a</smallsub> = 8.3 at 20 <degree/>C; p<ital>K</ital><smallsub>a</smallsub> = 7.82 at 37 <degree/>C. ChEBI CHEBI:9754
      A primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substanc; e in the pH range 7-9; pKa = 8.3 at 20 ??C; pKa = 7.82 at 37 ??C. ChEBI
    • Bio Activity:

      Buffers, Solvents and Solutions Tocris Bioscience 3163
      Commonly used laboratory reagent Tocris Bioscience 3163
      Others TargetMol T0961
      Reagents Tocris Bioscience 3163
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 357.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.7±6.0 kJ/mol
Flash Point: 169.7±26.5 °C
Index of Refraction: 1.544
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -4.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 90.8±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) =  -1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    MP  (exp database):  171.5 deg C
    BP  (exp database):  219-220 @ 10 mm Hg deg C
    Subcooled liquid VP: 7.48E-005 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: -1.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.5e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  550000.00
       Exper. Ref:  MERCK INDEX (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.56  (KowWin est)
  Log Kaw used:  -10.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1360
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2237  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0843
   Biowin6 (MITI Non-Linear Model):   0.9691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1554
 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):  0.00997 Pa (7.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4826 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.433E+008  hours   (3.097E+007 days)
    Half-Life from Model Lake : 8.108E+009  hours   (3.378E+008 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       2.27e-005       7.67         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


Click to predict properties on the Chemicalize site