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Search term: Nc1nc(Nc2ccc(cc2)C#N)nc(Oc2c(Cl)cccc2Cl)n1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 4-{[4-Amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile | C16H10Cl2N6O

4-{[4-Amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile

  • Molecular FormulaC16H10Cl2N6O
  • Average mass373.196 Da
  • Monoisotopic mass372.029327 Da
  • ChemSpider ID395301

More details:

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

4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
4-{[4-Amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile [ACD/IUPAC Name]
4-{[4-Amino-6-(2,6-dichlorophénoxy)-1,3,5-triazin-2-yl]amino}benzonitrile [French] [ACD/IUPAC Name]
4-{[4-Amino-6-(2,6-dichlorphenoxy)-1,3,5-triazin-2-yl]amino}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino]- [ACD/Index Name]
ADB
R-129385

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

AIDS108535 [DBID]
AIDS-108535 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 630.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 335.1±34.3 °C
Index of Refraction: 1.713
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.45
ACD/KOC (pH 5.5): 2031.31
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 297.17
ACD/KOC (pH 7.4): 2050.05
Polar Surface Area: 110 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 92.6±5.0 dyne/cm
Molar Volume: 236.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-011  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  0.3512
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -10.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1860
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3050  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7163  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0923
 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):  5.75E-007 Pa (4.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22 
       Octanol/air (Koa) model:  608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1036 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.736 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    :  1.361E+004
      Log Koc:  4.134 

 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 = 2.443 (BCF = 277.1)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.625E+009  hours   (1.51E+008 days)
    Half-Life from Model Lake : 3.955E+010  hours   (1.648E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000153        9.47         1000       
   Water     3.58            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.45            3.89e+004    0          
     Persistence Time: 8.57e+003 hr

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