ChemSpider 2D Image | TRIS(HYDROXYETHYL)AMINOMETHANE | C7H17NO3

TRIS(HYDROXYETHYL)AMINOMETHANE

  • Molecular FormulaC7H17NO3
  • Average mass163.215 Da
  • Monoisotopic mass163.120850 Da
  • ChemSpider ID394944

More details:






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

1,5-Pentanediol, 3-amino-3-(2-hydroxyethyl)- [ACD/Index Name]
3-Amino-3-(2-hydroxyethyl)-1,5-pentandiol [German] [ACD/IUPAC Name]
3-Amino-3-(2-hydroxyethyl)-1,5-pentanediol [ACD/IUPAC Name]
3-Amino-3-(2-hydroxyéthyl)-1,5-pentanediol [French] [ACD/IUPAC Name]
TRIS(HYDROXYETHYL)AMINOMETHANE
125361-02-6 [RN]
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
75376-20-4 [RN]
TAM
tris (hydroxy-ethyl) aminomethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RRT [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.8±6.0 kJ/mol
Flash Point: 184.3±26.5 °C
Index of Refraction: 1.519
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.40
ACD/LogD (pH 5.5): -4.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 140.3±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) =  -1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-007  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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: -1.79 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.79  (KowWin est)
  Log Kaw used:  -10.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1159
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8904  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1074
   Biowin6 (MITI Non-Linear Model):   0.9712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2334
 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):  0.000549 Pa (4.12E-006 mm Hg)
  Log Koa (Koawin est  ): 8.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  4.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.00382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7218 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.685E+008  hours   (1.535E+007 days)
    Half-Life from Model Lake :  4.02E+009  hours   (1.675E+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       5.8e-005        6.8          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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