ChemSpider 2D Image | (6-Isopropyl-7-methyl-2-oxo-2H-chromen-4-yl)methyl [2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetate | C22H20F3NO5

(6-Isopropyl-7-methyl-2-oxo-2H-chromen-4-yl)methyl [2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetate

  • Molecular FormulaC22H20F3NO5
  • Average mass435.393 Da
  • Monoisotopic mass435.129364 Da
  • ChemSpider ID10916997

More details:

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

(6-Isopropyl-7-methyl-2-oxo-2H-chromen-4-yl)methyl [2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetate [ACD/IUPAC Name]
(6-Isopropyl-7-methyl-2-oxo-2H-chromen-4-yl)methyl-[2-oxo-5-(trifluormethyl)-1(2H)-pyridinyl]acetat [German] [ACD/IUPAC Name]
[2-Oxo-5-(trifluorométhyl)-1(2H)-pyridinyl]acétate de (6-isopropyl-7-méthyl-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
1(2H)-Pyridineacetic acid, 2-oxo-5-(trifluoromethyl)-, [7-methyl-6-(1-methylethyl)-2-oxo-2H-1-benzopyran-4-yl]methyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.8±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 232.04
ACD/KOC (pH 5.5): 1717.40
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 232.04
ACD/KOC (pH 7.4): 1717.40
Polar Surface Area: 73 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 326.7±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.487
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -9.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6877
   Biowin2 (Non-Linear Model)     :   0.9593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8005  (months      )
   Biowin4 (Primary Survey Model) :   3.4714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4556
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4333
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7704 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+004
      Log Koc:  4.630 

 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 = 2.526 (BCF = 335.6)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.633E+008  hours   (1.097E+007 days)
    Half-Life from Model Lake : 2.872E+009  hours   (1.197E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00857         1.24         1000       
   Water     9.42            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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