ChemSpider 2D Image | BIS-TRIS PROPANE | C11H26N2O6

BIS-TRIS PROPANE

  • Molecular FormulaC11H26N2O6
  • Average mass282.334 Da
  • Monoisotopic mass282.179077 Da
  • ChemSpider ID111383

More details:






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

1,3-Propanediol, 2,2'-(1,3-propanediyldiimino)bis[2-(hydroxymethyl)- [ACD/Index Name]
2,2'-(1,3-Propandiyldiimino)bis[2-(hydroxymethyl)-1,3-propandiol] [German] [ACD/IUPAC Name]
2,2'-(1,3-Propanediyldiimino)bis[2-(hydroxymethyl)-1,3-propanediol] [ACD/IUPAC Name]
2,2'-(1,3-Propanediyldiimino)bis[2-(hydroxyméthyl)-1,3-propanediol] [French] [ACD/IUPAC Name]
2,2'-(Propan-1,3-diyldiimino)bis[2-(hydroxymethyl)propan-1,3-diol]
2,2'-(Propane-1,3-diyldiimino)bis(2-(hydroxymethyl)propane-1,3-diol)
2,2'-(Propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]
264-899-3 [EINECS]
BIS-TRIS PROPANE
1,3-bis(tris(hydroxymethyl)methylamino) propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15265_FLUKA [DBID]
AIDS123102 [DBID]
AIDS-123102 [DBID]
B4679_SIGMA [DBID]
B6755_SIGMA [DBID]
B9410_SIGMA [DBID]
CHEBI:37214 [DBID]
NSC610927 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 224.5±20.7 °C
Index of Refraction: 1.565
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -4.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 212.9±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) =  -2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-014  (Modified Grain method)
    Subcooled liquid VP: 8.44E-012 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: -2.45 (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 :   8.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.45  (KowWin est)
  Log Kaw used:  -17.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5053
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4856
   Biowin6 (MITI Non-Linear Model):   0.9889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5527
 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):  1.13E-009 Pa (8.44E-012 mm Hg)
  Log Koa (Koawin est  ): 15.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+003 
       Octanol/air (Koa) model:  246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7463 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.52
      Log Koc:  1.911 

 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: -2.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+016  hours   (4.733E+014 days)
    Half-Life from Model Lake : 1.239E+017  hours   (5.164E+015 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       3.08e-007       1.48         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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