ChemSpider 2D Image | 5,6-Diphenyl-1,2,4-triazin-3-amine | C15H12N4

5,6-Diphenyl-1,2,4-triazin-3-amine

  • Molecular FormulaC15H12N4
  • Average mass248.283 Da
  • Monoisotopic mass248.106201 Da
  • ChemSpider ID70640

More details:






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

1,2,4-Triazin-3(2H)-imine, 5,6-diphenyl-
1,2,4-Triazin-3-amine, 5,6-diphenyl- [ACD/Index Name]
5,6-Diphenyl-1,2,4-triazin-3-amin [German] [ACD/IUPAC Name]
5,6-Diphenyl-1,2,4-triazin-3-amine [ACD/IUPAC Name]
5,6-Diphényl-1,2,4-triazin-3-amine [French] [ACD/IUPAC Name]
[4511-99-3]
1,2,4-Triazin-3-amine, 5,6-diphenyl- (9CI)
1,2,4-Triazin-3-amine,5,6-diphenyl-
1,2,4-Triazine, 3-amino-5,6-diphenyl-
3-AMINO-5,6-DIPHENYL-1,2,4-TRIAZINE
More...

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

BRN 0207559 [DBID]
ChemDiv2_000722 [DBID]
Enamine_001332 [DBID]
EU-0043517 [DBID]
MFCD00047461 [DBID]
MLS000049606 [DBID]
NSC 58360 [DBID]
NSC58360 [DBID]
SMR000076168 [DBID]
ZINC00105284 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 265.2±16.8 °C
Index of Refraction: 1.653
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.62
ACD/KOC (pH 5.5): 782.91
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.07
ACD/KOC (pH 7.4): 787.52
Polar Surface Area: 65 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 202.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-007 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):  223.7
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.826E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -6.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6518
   Biowin2 (Non-Linear Model)     :   0.7639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1020
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0403
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 8.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0523 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.154E+004
      Log Koc:  4.062 

 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 = 1.134 (BCF = 13.6)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+005  hours   (4378 days)
    Half-Life from Model Lake : 1.146E+006  hours   (4.777E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.221           15.1         1000       
   Water     19.7            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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