ChemSpider 2D Image | 4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-1,3,5-triazin-2-amine | C19H20N8

4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-1,3,5-triazin-2-amine

  • Molecular FormulaC19H20N8
  • Average mass360.416 Da
  • Monoisotopic mass360.181091 Da
  • ChemSpider ID563055

More details:






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

1,3,5-Triazin-2-amine, 4,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl- [ACD/Index Name]
4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4,6-Bis(3,5-diméthyl-1H-pyrazol-1-yl)-N-phényl-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
[4,6-Bis-(3,5-dimethyl-pyrazol-1-yl)-[1,3,5]triazin-2-yl]-phenyl-amine
[4,6-bis(3,5-dimethylpyrazol-1-yl)-s-triazin-2-yl]-phenyl-amine
[4,6-bis(3,5-dimethylpyrazolyl)(1,3,5-triazin-2-yl)]phenylamine

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

A1135/0053073 [DBID]
BAS 00313206 [DBID]
ChemDiv1_017839 [DBID]
MLS000029076 [DBID]
SMR000008560 [DBID]
ZINC00756962 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.6±34.3 °C
Index of Refraction: 1.707
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.31
ACD/KOC (pH 5.5): 1627.84
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.33
ACD/KOC (pH 7.4): 1627.95
Polar Surface Area: 86 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 270.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-011  (Modified Grain method)
    Subcooled liquid VP: 4.82E-009 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):  32.07
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.924E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -15.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6985
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1776
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4569
 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):  6.43E-007 Pa (4.82E-009 mm Hg)
  Log Koa (Koawin est  ): 18.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67 
       Octanol/air (Koa) model:  3.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.18E+004
      Log Koc:  4.072 

 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 = 0.984 (BCF = 9.643)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+014  hours   (6.023E+012 days)
    Half-Life from Model Lake : 1.577E+015  hours   (6.57E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       5.69e-009       1.28         1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.09e+003 hr




                    

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