ChemSpider 2D Image | MGL3196 | C17H12Cl2N6O4

MGL3196

  • Molecular FormulaC17H12Cl2N6O4
  • Average mass435.221 Da
  • Monoisotopic mass434.029694 Da
  • ChemSpider ID13112637

More details:






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

1,2,4-Triazine-6-carbonitrile, 2-[3,5-dichloro-4-[[1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl]oxy]phenyl]-2,3,4,5-tetrahydro-3,5-dioxo- [ACD/Index Name]
2-{3,5-Dichlor-4-[(5-isopropyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]phenyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-carbonitril [German] [ACD/IUPAC Name]
2-{3,5-Dichloro-4-[(5-isopropyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]phenyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile [ACD/IUPAC Name]
2-{3,5-Dichloro-4-[(5-isopropyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]phényl}-3,5-dioxo-2,3,4,5-tétrahydro-1,2,4-triazine-6-carbonitrile [French] [ACD/IUPAC Name]
MGL3196
MGL-3196
T6NNVMVJ FCN BR CG EG DO- FT6NMVJ DY1&1 [WLN]
VIA-3196
920509-32-6 [RN]
UNII-RE0V0T1ES0

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.725
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.45
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 136 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 262.2±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  804.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-020  (Modified Grain method)
    Subcooled liquid VP: 2.48E-016 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):  0.3519
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.285 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.860E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -13.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4825
   Biowin2 (Non-Linear Model)     :   0.0719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7418  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5259
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5578
 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):  3.31E-014 Pa (2.48E-016 mm Hg)
  Log Koa (Koawin est  ): 18.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+007 
       Octanol/air (Koa) model:  5.09E+005 
   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 =  44.5045 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.884 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1674
      Log Koc:  3.224 

 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 = 2.654 (BCF = 450.8)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.524E+012  hours   (1.885E+011 days)
    Half-Life from Model Lake : 4.935E+013  hours   (2.056E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0332          4.66         1000       
   Water     5.42            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  5.86            3.89e+004    0          
     Persistence Time: 5.29e+003 hr




                    

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