ChemSpider 2D Image | N-(3,5-Dichloro-1-hydroxy-4(1H)-pyridinylidene)-8-methoxy-2-(trifluoromethyl)-5-quinolinecarboxamide | C17H10Cl2F3N3O3

N-(3,5-Dichloro-1-hydroxy-4(1H)-pyridinylidene)-8-methoxy-2-(trifluoromethyl)-5-quinolinecarboxamide

  • Molecular FormulaC17H10Cl2F3N3O3
  • Average mass432.181 Da
  • Monoisotopic mass431.005127 Da
  • ChemSpider ID7978603

More details:

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

5-Quinolinecarboxamide, N-(3,5-dichloro-1-hydroxy-4(1H)-pyridinylidene)-8-methoxy-2-(trifluoromethyl)- [ACD/Index Name]
N-(3,5-Dichlor-1-hydroxy-4(1H)-pyridinyliden)-8-methoxy-2-(trifluormethyl)-5-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(3,5-Dichloro-1-hydroxy-4(1H)-pyridinylidène)-8-méthoxy-2-(trifluorométhyl)-5-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(3,5-Dichloro-1-hydroxy-4(1H)-pyridinylidene)-8-methoxy-2-(trifluoromethyl)-5-quinolinecarboxamide [ACD/IUPAC Name]
444659-43-2 [RN]
SCH-351591

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

Density: 1.6±0.1 g/cm3
Boiling Point: 507.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 260.9±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 95.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 25.28
ACD/KOC (pH 5.5): 231.03
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 3.08
ACD/KOC (pH 7.4): 28.10
Polar Surface Area: 75 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 273.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 2.53E-012 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):  0.1806
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.553 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.684E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -14.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0695
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3267  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2784
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3764
 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):  3.37E-010 Pa (2.53E-012 mm Hg)
  Log Koa (Koawin est  ): 19.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+003 
       Octanol/air (Koa) model:  5.77E+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 =  26.6018 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.825 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.050050 E-17 cm3/molecule-sec
      Half-Life =    22.897 Days (at 7E11 mol/cm3)
   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    :  5.058E+006
      Log Koc:  6.704 

 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 = 2.932 (BCF = 855.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.229E+013  hours   (9.289E+011 days)
    Half-Life from Model Lake : 2.432E+014  hours   (1.013E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       4.72e-005       9.48         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.53            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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