ChemSpider 2D Image | 2-[4-(Cyclohexylsulfamoyl)-2-methylphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide | C22H25F3N2O4S

2-[4-(Cyclohexylsulfamoyl)-2-methylphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC22H25F3N2O4S
  • Average mass470.505 Da
  • Monoisotopic mass470.148712 Da
  • ChemSpider ID1048397

More details:

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

2-[4-(Cyclohexylsulfamoyl)-2-methylphenoxy]-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[4-(Cyclohexylsulfamoyl)-2-methylphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-[4-(Cyclohexylsulfamoyl)-2-méthylphénoxy]-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-[(cyclohexylamino)sulfonyl]-2-methylphenoxy]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(4-Cyclohexylsulfamoyl-2-methyl-phenoxy)-N-(2-trifluoromethyl-phenyl)-acetamide
2-{4-[(cyclohexylamino)sulfonyl]-2-methylphenoxy}-N-[2-(trifluoromethyl)phenyl]acetamide

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

ZINC01057332 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 780.05
ACD/KOC (pH 5.5): 4090.54
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 780.02
ACD/KOC (pH 7.4): 4090.42
Polar Surface Area: 93 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 346.4±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-013  (Modified Grain method)
    Subcooled liquid VP: 9.47E-011 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):  0.07391
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -10.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3999
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4593  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0542
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1282
 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):  1.26E-008 Pa (9.47E-011 mm Hg)
  Log Koa (Koawin est  ): 15.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  238 
       Octanol/air (Koa) model:  822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9016 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.758E+004
      Log Koc:  4.677 

 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 = 3.064 (BCF = 1159)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.24E+009  hours   (9.333E+007 days)
    Half-Life from Model Lake : 2.443E+010  hours   (1.018E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.00975         5.47         1000       
   Water     3.45            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  13.1            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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