ChemSpider 2D Image | 890DZ25729 | C15H30N6O6

890DZ25729

  • Molecular FormulaC15H30N6O6
  • Average mass390.435 Da
  • Monoisotopic mass390.222687 Da
  • ChemSpider ID56259

More details:






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

1,3,5-Triazine-2,4,6-triamine, N2,N2,N4,N4,N6,N6-hexakis(methoxymethyl)- [ACD/Index Name]
221-422-3 [EINECS]
3089-11-0 [RN]
890DZ25729
Hexakis(methoxymethyl)melamine
N,N,N',N',N'',N''-Hexakis(methoxymethyl)-1,3,5-triazin-2,4,6-triamin [German] [ACD/IUPAC Name]
N,N,N',N',N'',N''-Hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine [ACD/IUPAC Name]
N,N,N',N',N'',N''-Hexakis(méthoxyméthyl)-1,3,5-triazine-2,4,6-triamine [French] [ACD/IUPAC Name]
[3089-11-0]
1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N'',N''-hexakis(methoxymethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-26859 [DBID]
BRN 0356813 [DBID]
LK 36 [DBID]
TLF-3617 [DBID]
ZINC04256565 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.3±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.77
ACD/KOC (pH 5.5): 164.70
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 164.79
Polar Surface Area: 104 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 320.3±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.45E-007 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):  149.3
       log Kow used: 1.61 (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 :   2.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -9.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.1287
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3045  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2793
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3317
 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):  7.27E-005 Pa (5.45E-007 mm Hg)
  Log Koa (Koawin est  ): 11.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0413 
       Octanol/air (Koa) model:  0.0873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.5521 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.802 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (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 = 0.216 (BCF = 1.645)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.132E+008  hours   (1.722E+007 days)
    Half-Life from Model Lake : 4.507E+009  hours   (1.878E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       5.26e-005       0.793        1000       
   Water     34.4            4.32e+003    1000       
   Soil      65.5            8.64e+003    1000       
   Sediment  0.0965          3.89e+004    0          
     Persistence Time: 2.21e+003 hr




                    

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