ChemSpider 2D Image | Bis-tris methane | C8H19NO5

Bis-tris methane

  • Molecular FormulaC8H19NO5
  • Average mass209.240 Da
  • Monoisotopic mass209.126328 Da
  • ChemSpider ID73505

More details:






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

1,3-Propanediol, 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)- [ACD/Index Name]
2-(Bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)propane-1,3-diol
2,2-Bis(hydroxymethyl)-2,2',2"-nitrilotriethanol
2,2-Bis(hydroxymethyl)-2,2',2''-nitilotriethanol
2,2-bis(hydroxymethyl)-2,2′,2″-nitrilotriethanol
2-[Bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)-1,3-propandiol [German] [ACD/IUPAC Name]
2-[Bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)-1,3-propanediol [ACD/IUPAC Name]
2-[Bis(2-hydroxyéthyl)amino]-2-(hydroxyméthyl)-1,3-propanediol [French] [ACD/IUPAC Name]
2-[Bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propan-1,3-diol
2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
More...

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

14879_FLUKA [DBID]
B4429_SIGMA [DBID]
B7535_SIGMA [DBID]
B9754_SIGMA [DBID]
CHEBI:37204 [DBID]
NSC 119932 [DBID]
NSC 24868 [DBID]
NSC119932 [DBID]
NSC24868 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 466.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±6.0 kJ/mol
Flash Point: 288.0±26.0 °C
Index of Refraction: 1.563
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.32
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.35
Polar Surface Area: 104 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 155.4±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) =  -2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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: -2.83 (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 :   9.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.83  (KowWin est)
  Log Kaw used:  -12.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0524
   Biowin2 (Non-Linear Model)     :   0.8429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2240
   Biowin6 (MITI Non-Linear Model):   0.9832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2727
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 9.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  0.000902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.0673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1724 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (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: -2.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.607E+010  hours   (3.586E+009 days)
    Half-Life from Model Lake : 9.389E+011  hours   (3.912E+010 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       1.73e-005       2.37         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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