ChemSpider 2D Image | 3-{4-Chloro-2-fluoro-5-[(2-methyl-2-oxiranyl)methoxy]phenyl}-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione | C16H13ClF4N2O4

3-{4-Chloro-2-fluoro-5-[(2-methyl-2-oxiranyl)methoxy]phenyl}-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC16H13ClF4N2O4
  • Average mass408.732 Da
  • Monoisotopic mass408.049988 Da
  • ChemSpider ID9352393

More details:

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

2,4(1H,3H)-Pyrimidinedione, 3-[4-chloro-2-fluoro-5-[(2-methyloxiranyl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)- [ACD/Index Name]
3-{4-Chlor-2-fluor-5-[(2-methyl-2-oxiranyl)methoxy]phenyl}-1-methyl-6-(trifluormethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
3-{4-Chloro-2-fluoro-5-[(2-methyl-2-oxiranyl)methoxy]phenyl}-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
3-{4-Chloro-2-fluoro-5-[(2-méthyl-2-oxiranyl)méthoxy]phényl}-1-méthyl-6-(trifluorométhyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 442.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.5±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.32
ACD/KOC (pH 5.5): 428.14
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.32
ACD/KOC (pH 7.4): 428.14
Polar Surface Area: 62 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 269.0±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-010  (Modified Grain method)
    Subcooled liquid VP: 6.51E-008 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):  63.47
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030243 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.745E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3593
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8905  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7457  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0713
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4972
 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):  8.68E-006 Pa (6.51E-008 mm Hg)
  Log Koa (Koawin est  ): 12.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7378 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.7
      Log Koc:  2.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.940E-003  L/mol-sec
  Ka Half-Life at pH 7:      55.748  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.769 (BCF = 5.875)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.65E+008  hours   (2.771E+007 days)
    Half-Life from Model Lake : 7.254E+009  hours   (3.023E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00017         5.1          1000       
   Water     25.9            4.32e+003    1000       
   Soil      74              8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.78e+003 hr

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