ChemSpider 2D Image | Bay K8644 | C16H15F3N2O4

Bay K8644

  • Molecular FormulaC16H15F3N2O4
  • Average mass356.297 Da
  • Monoisotopic mass356.098389 Da
  • ChemSpider ID2213

More details:

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

(±)-Bay K 8644
(±)-Bay K 8644
(±)-Bay K8644
2,6-Diméthyl-5-nitro-4-[2-(trifluorométhyl)phényl]-1,4-dihydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester [ACD/Index Name]
Bay K 8644
Bay K 8644,(±)-
Bay K8644 [Wiki]
Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

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

Bio1_000030 [DBID]
Bio1_000519 [DBID]
Bio1_001008 [DBID]
C13758 [DBID]
CBiol_001744 [DBID]
EU-0100186 [DBID]
nchembio.79-comp12 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1697
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1697
      no pictogram Axon Medchem 1697
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1697
      Warning Axon Medchem 1697

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

Density: 1.4±0.1 g/cm3
Boiling Point: 429.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.4±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.60
ACD/KOC (pH 5.5): 1912.13
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.60
ACD/KOC (pH 7.4): 1912.13
Polar Surface Area: 84 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 259.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-006 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):  40.76
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4402
   Biowin2 (Non-Linear Model)     :   0.1241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9886  (months      )
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1056
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4834
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.0755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7894 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.226 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.133124 E-17 cm3/molecule-sec
      Half-Life =     0.141 Days (at 7E11 mol/cm3)
      Half-Life =      3.382 Hrs
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.956E+004
      Log Koc:  4.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.790 (BCF = 61.66)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.186E+006  hours   (3.411E+005 days)
    Half-Life from Model Lake : 8.931E+007  hours   (3.721E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00081         2.22         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.433           1.3e+004     0          
     Persistence Time: 2.74e+003 hr


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