ChemSpider 2D Image | [(4,6-Dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)oxy]acetonitrile | C5H4N4O3

[(4,6-Dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)oxy]acetonitrile

  • Molecular FormulaC5H4N4O3
  • Average mass168.110 Da
  • Monoisotopic mass168.028336 Da
  • ChemSpider ID2331052

More details:

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

[(4,6-Dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)oxy]acetonitril [German] [ACD/IUPAC Name]
[(4,6-Dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)oxy]acetonitrile [ACD/IUPAC Name]
[(4,6-Dioxo-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl)oxy]acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[(1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazin-2-yl)oxy]- [ACD/Index Name]
137522-78-2 [RN]
2,4-di-oxo-6-cyanomethoxy-s-triazine

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 37.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.13
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 81.1±7.0 dyne/cm
Molar Volume: 96.5±7.0 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) =  -2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-008 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):  1.698e+005
       log Kow used: -2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6322e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.009E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.35  (KowWin est)
  Log Kaw used:  -9.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9745
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3331
   Biowin6 (MITI Non-Linear Model):   0.1592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 7.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  8.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.000708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0825 E-12 cm3/molecule-sec
      Half-Life =     3.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (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: -2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+008  hours   (1.044E+007 days)
    Half-Life from Model Lake : 2.733E+009  hours   (1.139E+008 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       0.00228         83.3         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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