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ChemSpider 2D Image | XY9260000 | C12H15N3O3

XY9260000

  • Molecular FormulaC12H15N3O3
  • Average mass249.266 Da
  • Monoisotopic mass249.111343 Da
  • ChemSpider ID63576

More details:






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

1-(3,5-diacryloyl-1,3,5-triazinan-1-yl)-2-propen-1-one
1,1',1''-(1,3,5-Triazinan-1,3,5-triyl)tris(2-propen-1-on) [German] [ACD/IUPAC Name]
1,1',1''-(1,3,5-Triazinane-1,3,5-triyl)tris(2-propen-1-one) [ACD/IUPAC Name]
1,1',1''-(1,3,5-Triazinane-1,3,5-triyl)tris(2-propén-1-one) [French] [ACD/IUPAC Name]
1,1',1''-(1,3,5-triazinane-1,3,5-triyl)trisprop-2-en-1-one
1,3,5-Triacryloylhexahydro-1,3,5-triazine
213-501-6 [EINECS]
2-Propen-1-one, 1,1',1''-(1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris- [ACD/Index Name]
959-52-4 [RN]
MFCD00035738 [MDL number]
More...

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

P69A1S76RB [DBID]
473340_ALDRICH [DBID]
A1129/0052787 [DBID]
AG-690/11353593 [DBID]
AI3-50778 [DBID]
AIDS125144 [DBID]
AIDS-125144 [DBID]
BRN 0225908 [DBID]
EK-8694 [DBID]
NCIOpen2_002638 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 301.0±19.7 °C
Index of Refraction: 1.539
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.18
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.18
Polar Surface Area: 61 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 208.2±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) =  -2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 4.36E-006 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):  2.183e+005
       log Kow used: -2.66 (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:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.66  (KowWin est)
  Log Kaw used:  -8.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2593
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4857  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4653
   Biowin6 (MITI Non-Linear Model):   0.2599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8893
 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):  0.000581 Pa (4.36E-006 mm Hg)
  Log Koa (Koawin est  ): 5.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  1.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7166 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.525000 E-17 cm3/molecule-sec
      Half-Life =     2.183 Days (at 7E11 mol/cm3)
      Half-Life =     52.389 Hrs
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  616.8
      Log Koc:  2.790 

 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: -2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+007  hours   (5.463E+005 days)
    Half-Life from Model Lake :  1.43E+008  hours   (5.96E+006 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       0.00121         2.06         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 968 hr




                    

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