ChemSpider 2D Image | ethyl {[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]thio}acetate | C12H14F2N2O2S

ethyl {[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]thio}acetate

  • Molecular FormulaC12H14F2N2O2S
  • Average mass288.314 Da
  • Monoisotopic mass288.074402 Da
  • ChemSpider ID5511797

More details:

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

{[4-Cyclopropyl-6-(difluorométhyl)-2-pyrimidinyl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
886498-18-6 [RN]
Acetic acid, 2-[[4-cyclopropyl-6-(difluoromethyl)-2-pyrimidinyl]thio]-, ethyl ester [ACD/Index Name]
Ethyl {[4-cyclopropyl-6-(difluoromethyl)-2-pyrimidinyl]sulfanyl}acetate [ACD/IUPAC Name]
ethyl {[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
ethyl {[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]thio}acetate
Ethyl 2-[[4-cyclopropyl-6-(difluoromethyl)-2-pyrimidinyl]thio]acetate
ethyl 2-{[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
Ethyl-{[4-cyclopropyl-6-(difluormethyl)-2-pyrimidinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
(4-Cyclopropyl-6-difluoromethyl-pyrimidin-2-ylsulfanyl)-acetic acid ethyl ester
More...

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

ZINC04294209 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 382.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.2±27.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 67.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.28
    ACD/KOC (pH 5.5): 533.18
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.28
    ACD/KOC (pH 7.4): 533.18
    Polar Surface Area: 77 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 49.8±5.0 dyne/cm
    Molar Volume: 216.2±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000157 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):  56.84
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -5.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8391
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3603
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5966
 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):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 8.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  9.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.00785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6806 E-12 cm3/molecule-sec
      Half-Life =     1.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1536
      Log Koc:  3.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.466 (BCF = 29.24)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+004  hours   (1057 days)
    Half-Life from Model Lake : 2.768E+005  hours   (1.153E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.235           33.4         1000       
   Water     15.2            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement