ChemSpider 2D Image | 4-Phenyl-1,2-bis(2-pyridinylmethyl)-1,2,4-triazolidine-3,5-dione | C20H17N5O2

4-Phenyl-1,2-bis(2-pyridinylmethyl)-1,2,4-triazolidine-3,5-dione

  • Molecular FormulaC20H17N5O2
  • Average mass359.381 Da
  • Monoisotopic mass359.138214 Da
  • ChemSpider ID928586

More details:

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

[1,2,4]Triazolidine-3,5-dione, 4-phenyl-1,2-bis-pyridin-2-ylmethyl-
1,2,4-Triazolidine-3,5-dione, 4-phenyl-1,2-bis(2-pyridinylmethyl)- [ACD/Index Name]
4-Phenyl-1,2-bis(2-pyridinylmethyl)-1,2,4-triazolidin-3,5-dion [German] [ACD/IUPAC Name]
4-Phenyl-1,2-bis(2-pyridinylmethyl)-1,2,4-triazolidine-3,5-dione [ACD/IUPAC Name]
4-Phényl-1,2-bis(2-pyridinylméthyl)-1,2,4-triazolidine-3,5-dione [French] [ACD/IUPAC Name]
4-Phenyl-1,2-bis-pyridin-2-ylmethyl-[1,2,4]triazolidine-3,5-dione
1,2-bis(2-pyridylmethyl)-4-phenyl-1,2,4-triazolidine-3,5-dione
4-phenyl-1,2-bis(pyridin-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
681838-82-4 [RN]

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

A3100/0131271 [DBID]
BAS 07324674 [DBID]
ChemDiv2_001789 [DBID]
MLS000064058 [DBID]
SMR000075863 [DBID]
ZINC00807958 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.6±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 5.99
ACD/KOC (pH 5.5): 120.40
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.89
ACD/KOC (pH 7.4): 138.51
Polar Surface Area: 70 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 262.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-012  (Modified Grain method)
    Subcooled liquid VP: 7.81E-010 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):  4317
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.954E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -16.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3954
   Biowin2 (Non-Linear Model)     :   0.0273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9986  (months      )
   Biowin4 (Primary Survey Model) :   3.2966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4286
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0811
 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):  1.04E-007 Pa (7.81E-010 mm Hg)
  Log Koa (Koawin est  ): 17.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.8 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9141 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.195E+004
      Log Koc:  4.792 

 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 = 0.562 (BCF = 3.65)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.686E+014  hours   (2.786E+013 days)
    Half-Life from Model Lake : 7.294E+015  hours   (3.039E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.61e-008       10.7         1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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