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Search term: SQCQIDASMGZZPQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,2',2''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]triethanol | C9H15N3O6

2,2',2''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]triethanol

  • Molecular FormulaC9H15N3O6
  • Average mass261.232 Da
  • Monoisotopic mass261.096100 Da
  • ChemSpider ID1421601

More details:

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

2,2',2''-[1,3,5-Triazin-2,4,6-triyltris(oxy)]triethanol [German] [ACD/IUPAC Name]
2,2',2''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]triethanol [ACD/IUPAC Name]
2,2',2''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]triéthanol [French] [ACD/IUPAC Name]
2-{[4,6-bis(2-hydroxyethoxy)-1,3,5-triazin-2-yl]oxy}ethan-1-ol
891-65-6 [RN]
Ethanol, 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(oxy)]tris- [ACD/Index Name]
2,2',2''-((1,3,5-Triazine-2,4,6-triyl)tris(oxy))triethanol
2,2,2-[1,3,5-triazine-2,4,6-triyltris(oxy)]tris[ethanol]
2,2',2''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]tris[ethanol]
2,4,6-Tris(2-hydroxyethoxy)-1,3,5-triazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/12222015 [DBID]
ZINC02187132 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 534.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 276.7±32.9 °C
    Index of Refraction: 1.558
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: -1.55
    ACD/LogD (pH 5.5): -1.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.24
    ACD/LogD (pH 7.4): -1.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.24
    Polar Surface Area: 127 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 69.7±3.0 dyne/cm
    Molar Volume: 183.1±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-009 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):  1.345e+004
       log Kow used: 0.21 (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:
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -12.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5046
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6816  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0330  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4174
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8461
 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):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 12.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  0.449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6031 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.361E+010  hours   (1.817E+009 days)
    Half-Life from Model Lake : 4.757E+011  hours   (1.982E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000176        7.64         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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