ChemSpider 2D Image | MFCD00090055 | C15H16N4O4

MFCD00090055

  • Molecular FormulaC15H16N4O4
  • Average mass316.312 Da
  • Monoisotopic mass316.117157 Da
  • ChemSpider ID65568

More details:






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

4-Oxyde de 5,5,7,7-tétraméthyl-3-(3-nitrophényl)-5,7-dihydrofuro[3,4-e][1,2,4]triazine [French] [ACD/IUPAC Name]
5,5,7,7-Tetramethyl-3-(3-nitrophenyl)-5,7-dihydrofuro[3,4-e][1,2,4]triazin-4-oxid [German] [ACD/IUPAC Name]
5,5,7,7-Tetramethyl-3-(3-nitrophenyl)-5,7-dihydrofuro[3,4-e][1,2,4]triazine 4-oxide [ACD/IUPAC Name]
59118-15-9 [RN]
Furo(3,4-e)-1,2,4-triazine, 5,7-dihydro-5,5,7,7-tetramethyl-3-(3-nitrophenyl)-, 4-oxide
Furo[3,4-e]-1,2,4-triazine, 5,7-dihydro-5,5,7,7-tetramethyl-3-(3-nitrophenyl)-, 4-oxide [ACD/Index Name]
MFCD00090055
5,5,7,7-tetramethyl-3-(3-nitrophenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium
5,5,7,7-Tetramethyl-3-(3-nitro-phenyl)-5,7-dihydro-furo[3,4-e][1,2,4]triazine 4-oxide
5,5,7,7-tetramethyl-3-(3-nitrophenyl)-5H,7H-furo[3,4-e][1,2,4]triazin-4-ium-4-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 341197 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 267.5±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.95
ACD/KOC (pH 5.5): 167.13
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.95
ACD/KOC (pH 7.4): 167.13
Polar Surface Area: 106 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 225.2±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-010  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  214.2
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4238
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8954  (months      )
   Biowin4 (Primary Survey Model) :   2.9649  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2483
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0037
 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):  5.41E-006 Pa (4.06E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8474 E-12 cm3/molecule-sec
      Half-Life =     3.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4255
      Log Koc:  3.629 

 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 = 0.442 (BCF = 2.767)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.962E+008  hours   (3.317E+007 days)
    Half-Life from Model Lake : 8.686E+009  hours   (3.619E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000353        90.1         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr




                    

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