ChemSpider 2D Image | 1,3,5-TRIACETYLHEXAHYDRO-S-TRIAZINE | C9H15N3O3

1,3,5-TRIACETYLHEXAHYDRO-S-TRIAZINE

  • Molecular FormulaC9H15N3O3
  • Average mass213.234 Da
  • Monoisotopic mass213.111343 Da
  • ChemSpider ID30732

More details:

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

1,1',1''-(1,3,5-Triazinan-1,3,5-triyl)triethanon [German] [ACD/IUPAC Name]
1,1',1''-(1,3,5-Triazinane-1,3,5-triyl)triethanone [ACD/IUPAC Name]
1,1',1''-(1,3,5-Triazinane-1,3,5-triyl)triéthanone [French] [ACD/IUPAC Name]
1,3,5-TRIACETYLHEXAHYDRO-S-TRIAZINE
247-418-1 [EINECS]
26028-46-6 [RN]
Ethanone, 1,1',1''-(1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris- [ACD/Index Name]
1-(3,5-Diacetyl-[1,3,5]triazinan-1-yl)-ethanone
1-(3,5-diacetyl-1,3,5-triazinan-1-yl)ethanone
1,3, 5-Triacetylhexahydro-s-triazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0659/0030660 [DBID]
NSC194838 [DBID]
SDCCGMLS-0064516.P001 [DBID]
ZINC00050340 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 251.1±19.7 °C
    Index of Refraction: 1.513
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.65
    ACD/LogD (pH 5.5): -1.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.50
    ACD/LogD (pH 7.4): -1.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.50
    Polar Surface Area: 61 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 173.4±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) =  -3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-006  (Modified Grain method)
    Subcooled liquid VP: 2.64E-005 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: -3.72 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.742E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.72  (KowWin est)
  Log Kaw used:  -7.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2765
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5653  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5181
   Biowin6 (MITI Non-Linear Model):   0.4490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4663
 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):  0.00352 Pa (2.64E-005 mm Hg)
  Log Koa (Koawin est  ): 3.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  2.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0299 
       Mackay model           :  0.0638 
       Octanol/air (Koa) model:  1.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4076 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.5
      Log Koc:  1.932 

 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: -3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+006  hours   (7.406E+004 days)
    Half-Life from Model Lake : 1.939E+007  hours   (8.079E+005 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       0.00678         2.78         1000       
   Water     46.7            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 953 hr

    Click to predict properties on the Chemicalize site


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