ChemSpider 2D Image | 5,6-Diphenyl-3-(1-pyrrolidinyl)-1,2,4-triazine | C19H18N4

5,6-Diphenyl-3-(1-pyrrolidinyl)-1,2,4-triazine

  • Molecular FormulaC19H18N4
  • Average mass302.373 Da
  • Monoisotopic mass302.153137 Da
  • ChemSpider ID4917952

More details:

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

1,2,4-Triazine, 5,6-diphenyl-3-(1-pyrrolidinyl)- [ACD/Index Name]
5,6-Diphenyl-3-(1-pyrrolidinyl)-1,2,4-triazin [German] [ACD/IUPAC Name]
5,6-Diphenyl-3-(1-pyrrolidinyl)-1,2,4-triazine [ACD/IUPAC Name]
5,6-Diphényl-3-(1-pyrrolidinyl)-1,2,4-triazine [French] [ACD/IUPAC Name]
5,6-diphenyl-3-pyrrolidin-1-yl-1,2,4-triazine
723258-95-5 [RN]

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

AO-476/43380313 [DBID]
Maybridge2_000365 [DBID]
ZINC00159570 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 485.9±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.6±29.6 °C
    Index of Refraction: 1.625
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 171.84
    ACD/KOC (pH 5.5): 1378.47
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 174.76
    ACD/KOC (pH 7.4): 1401.94
    Polar Surface Area: 42 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 254.2±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  2.312
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.813E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -4.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6545
   Biowin2 (Non-Linear Model)     :   0.5225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1112
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 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):  5.48E-006 Pa (4.11E-008 mm Hg)
  Log Koa (Koawin est  ): 9.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.000438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.0338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2513 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.541 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    :  8.239E+004
      Log Koc:  4.916 

 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 = 2.646 (BCF = 442.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3318  hours   (138.3 days)
    Half-Life from Model Lake : 3.634E+004  hours   (1514 days)

 Removal In Wastewater Treatment:
    Total removal:              47.98  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           7.08         1000       
   Water     14.2            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  7.54            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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