ChemSpider 2D Image | 1-{2-[(2-Acetyl-4-chlorophenoxy)methyl]-4-morpholinyl}-2-{[4-(trifluoromethyl)phenyl]sulfanyl}ethanone | C22H21ClF3NO4S

1-{2-[(2-Acetyl-4-chlorophenoxy)methyl]-4-morpholinyl}-2-{[4-(trifluoromethyl)phenyl]sulfanyl}ethanone

  • Molecular FormulaC22H21ClF3NO4S
  • Average mass487.920 Da
  • Monoisotopic mass487.083191 Da
  • ChemSpider ID3030479

More details:

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

1-{2-[(2-Acetyl-4-chlorophenoxy)methyl]-4-morpholinyl}-2-{[4-(trifluoromethyl)phenyl]sulfanyl}ethanone [ACD/IUPAC Name]
1-{2-[(2-Acétyl-4-chlorophénoxy)méthyl]-4-morpholinyl}-2-{[4-(trifluorométhyl)phényl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
1-{2-[(2-Acetyl-4-chlorphenoxy)methyl]-4-morpholinyl}-2-{[4-(trifluormethyl)phenyl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[2-[(2-acetyl-4-chlorophenoxy)methyl]-4-morpholinyl]-2-[[4-(trifluoromethyl)phenyl]thio]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.5±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 116.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5128.42
ACD/KOC (pH 5.5): 15747.04
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5128.42
ACD/KOC (pH 7.4): 15747.04
Polar Surface Area: 81 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 346.6±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.4527
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -14.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1861
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2579  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0117
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6214
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 18.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  7.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8484 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.841E+004
      Log Koc:  4.454 

 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 = 1.414 (BCF = 25.95)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.436E+013  hours   (1.015E+012 days)
    Half-Life from Model Lake : 2.657E+014  hours   (1.107E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       4.62e-008       4.02         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

Click to predict properties on the Chemicalize site


Advertisement