ChemSpider 2D Image | Ethyl N-{4-chloro-6-[(4-chlorophenyl)amino]-1,3,5-triazin-2-yl}glycinate | C13H13Cl2N5O2

Ethyl N-{4-chloro-6-[(4-chlorophenyl)amino]-1,3,5-triazin-2-yl}glycinate

  • Molecular FormulaC13H13Cl2N5O2
  • Average mass342.181 Da
  • Monoisotopic mass341.044617 Da
  • ChemSpider ID691246

More details:

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

Ethyl N-{4-chloro-6-[(4-chlorophenyl)amino]-1,3,5-triazin-2-yl}glycinate [ACD/IUPAC Name]
Ethyl-N-{4-chlor-6-[(4-chlorphenyl)amino]-1,3,5-triazin-2-yl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[4-chloro-6-[(4-chlorophenyl)amino]-1,3,5-triazin-2-yl]-, ethyl ester [ACD/Index Name]
N-{4-Chloro-6-[(4-chlorophényl)amino]-1,3,5-triazin-2-yl}glycinate d'éthyle [French] [ACD/IUPAC Name]
[4-Chloro-6-(4-chloro-phenylamino)-[1,3,5]triazin-2-ylamino]-acetic acid ethyl ester
6504-93-4 [RN]
ethyl 2-((4-chloro-6-((4-chlorophenyl)amino)-1,3,5-triazin-2(1H)-ylidene)amino)acetate
ethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate

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

BAS 00733879 [DBID]
ZINC00290769 [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: 526.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.4±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.81
    ACD/KOC (pH 5.5): 1024.39
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 113.01
    ACD/KOC (pH 7.4): 1026.17
    Polar Surface Area: 89 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 231.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-008  (Modified Grain method)
    Subcooled liquid VP: 8.54E-007 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):  4.231
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -9.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0640
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6542  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0162
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8398
 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):  0.000114 Pa (8.54E-007 mm Hg)
  Log Koa (Koawin est  ): 12.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2617 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1895
      Log Koc:  3.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.877 (BCF = 75.28)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.835E+007  hours   (2.015E+006 days)
    Half-Life from Model Lake : 5.275E+008  hours   (2.198E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       8.84e-005       5.43         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.973           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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