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Search term: MF = 'C_{21}H_{14}N_{4}O_{2}'
ChemSpider 2D Image | 3-(4-Nitrophenyl)-5,6-diphenyl-1,2,4-triazine | C21H14N4O2

3-(4-Nitrophenyl)-5,6-diphenyl-1,2,4-triazine

  • Molecular FormulaC21H14N4O2
  • Average mass354.362 Da
  • Monoisotopic mass354.111664 Da
  • ChemSpider ID2158268

More details:

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

1,2,4-Triazine, 3-(4-nitrophenyl)-5,6-diphenyl- [ACD/Index Name]
3-(4-Nitrophenyl)-5,6-diphenyl-1,2,4-triazin [German] [ACD/IUPAC Name]
3-(4-Nitrophenyl)-5,6-diphenyl-1,2,4-triazine [ACD/IUPAC Name]
3-(4-Nitrophényl)-5,6-diphényl-1,2,4-triazine [French] [ACD/IUPAC Name]

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

BIM-0007330.P001 [DBID]
CBMicro_007184 [DBID]
ZINC00829432 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 298.9±30.7 °C
Index of Refraction: 1.649
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2049.48
ACD/KOC (pH 5.5): 8167.17
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2049.49
ACD/KOC (pH 7.4): 8167.18
Polar Surface Area: 84 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 276.8±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-021  (Modified Grain method)
    Subcooled liquid VP: 5.18E-018 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):  159.4
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.366E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -19.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8345
   Biowin2 (Non-Linear Model)     :   0.8264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2393
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5013
 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):  6.91E-016 Pa (5.18E-018 mm Hg)
  Log Koa (Koawin est  ): 21.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+009 
       Octanol/air (Koa) model:  6.76E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8223 E-12 cm3/molecule-sec
      Half-Life =     1.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+006
      Log Koc:  6.124 

 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 = 0.704 (BCF = 5.056)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+018  hours   (7.834E+016 days)
    Half-Life from Model Lake : 2.051E+019  hours   (8.547E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00273         32.8         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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