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Search term: MF = 'C_{20}H_{20}N_{6}'
ChemSpider 2D Image | 4,6-Bis[ethyl(phenyl)amino]-1,3,5-triazine-2-carbonitrile | C20H20N6

4,6-Bis[ethyl(phenyl)amino]-1,3,5-triazine-2-carbonitrile

  • Molecular FormulaC20H20N6
  • Average mass344.413 Da
  • Monoisotopic mass344.174957 Da
  • ChemSpider ID1239294

More details:

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

1,3,5-Triazine-2-carbonitrile, 4,6-bis(ethylphenylamino)- [ACD/Index Name]
4,6-Bis[ethyl(phenyl)amino]-1,3,5-triazin-2-carbonitril [German] [ACD/IUPAC Name]
4,6-Bis[ethyl(phenyl)amino]-1,3,5-triazine-2-carbonitrile [ACD/IUPAC Name]
4,6-Bis[éthyl(phényl)amino]-1,3,5-triazine-2-carbonitrile [French] [ACD/IUPAC Name]
4,6-Bis-(ethyl-phenyl-amino)-[1,3,5]triazine-2-carbonitrile
4,6-bis(ethylphenylamino)-1,3,5-triazine-2-carbonitrile
4,6-bis(N-ethylanilino)-s-triazine-2-carbonitrile

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

A3556/0150822 [DBID]
ZINC01424580 [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: 534.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.8±25.4 °C
Index of Refraction: 1.648
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.99
ACD/KOC (pH 5.5): 1448.40
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.24
ACD/KOC (pH 7.4): 1450.33
Polar Surface Area: 69 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 275.8±5.0 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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-010  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  0.005309
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.009E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7458
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6619  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1119
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0170
 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):  7.85E-006 Pa (5.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7070 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.115E+004
      Log Koc:  4.909 

 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 = 4.242 (BCF = 1.745e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.367E+005  hours   (3.903E+004 days)
    Half-Life from Model Lake : 1.022E+007  hours   (4.258E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00418         1.18         1000       
   Water     0.849           4.32e+003    1000       
   Soil      43.6            8.64e+003    1000       
   Sediment  55.5            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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