ChemSpider 2D Image | N-{4-[(4-Cyanophenyl)amino]-6-(2,6-dichlorobenzyl)-1,3,5-triazin-2-yl}acetamide | C19H14Cl2N6O

N-{4-[(4-Cyanophenyl)amino]-6-(2,6-dichlorobenzyl)-1,3,5-triazin-2-yl}acetamide

  • Molecular FormulaC19H14Cl2N6O
  • Average mass413.260 Da
  • Monoisotopic mass412.060608 Da
  • ChemSpider ID426492

More details:

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

Acetamide, N-[4-[(4-cyanophenyl)amino]-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]- [ACD/Index Name]
N-{4-[(4-Cyanophenyl)amino]-6-(2,6-dichlorobenzyl)-1,3,5-triazin-2-yl}acetamide [ACD/IUPAC Name]
N-{4-[(4-Cyanophényl)amino]-6-(2,6-dichlorobenzyl)-1,3,5-triazin-2-yl}acétamide [French] [ACD/IUPAC Name]
N-{4-[(4-Cyanphenyl)amino]-6-(2,6-dichlorbenzyl)-1,3,5-triazin-2-yl}acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Cyano-phenylamino)-6-(2,6-dichloro-benzyl)-[1,3,5]triazin-2-yl]-acetamide

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

AIDS108567 [DBID]
AIDS-108567 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 566.51
ACD/KOC (pH 5.5): 3253.33
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 566.51
ACD/KOC (pH 7.4): 3253.35
Polar Surface Area: 104 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 80.2±5.0 dyne/cm
Molar Volume: 280.1±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 4.55E-011 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):  0.02806
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -13.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5336
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2805  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3453
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7618
 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):  6.07E-009 Pa (4.55E-011 mm Hg)
  Log Koa (Koawin est  ): 19.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  495 
       Octanol/air (Koa) model:  4.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2455 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.093E+004
      Log Koc:  4.707 

 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 = 3.209 (BCF = 1619)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.633E+012  hours   (1.097E+011 days)
    Half-Life from Model Lake : 2.873E+013  hours   (1.197E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       1.98e-005       9.09         1000       
   Water     1.99            4.32e+003    1000       
   Soil      71.1            8.64e+003    1000       
   Sediment  26.9            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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