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Search term: MF = 'C_{24}H_{20}F_{3}NO_{5}S'
ChemSpider 2D Image | 3-(Trifluoromethyl)phenyl 3-[allyl(2-methoxyphenyl)sulfamoyl]benzoate | C24H20F3NO5S

3-(Trifluoromethyl)phenyl 3-[allyl(2-methoxyphenyl)sulfamoyl]benzoate

  • Molecular FormulaC24H20F3NO5S
  • Average mass491.479 Da
  • Monoisotopic mass491.101440 Da
  • ChemSpider ID11043899

More details:

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

3-(Trifluormethyl)phenyl-3-[allyl(2-methoxyphenyl)sulfamoyl]benzoat [German] [ACD/IUPAC Name]
3-(Trifluoromethyl)phenyl 3-[allyl(2-methoxyphenyl)sulfamoyl]benzoate [ACD/IUPAC Name]
3-[Allyl(2-méthoxyphényl)sulfamoyl]benzoate de 3-(trifluorométhyl)phényle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(2-methoxyphenyl)-2-propen-1-ylamino]sulfonyl]-, 3-(trifluoromethyl)phenyl 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: 593.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.5±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1335.45
ACD/KOC (pH 5.5): 6010.67
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1335.45
ACD/KOC (pH 7.4): 6010.67
Polar Surface Area: 81 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 366.1±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.001633
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.782E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -6.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2992
   Biowin2 (Non-Linear Model)     :   0.0352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6822  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0081
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2334
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 13.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7493 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.688 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  2.609E+005
      Log Koc:  5.416 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.806E+001  L/mol-sec
  Kb Half-Life at pH 8:      10.661  hours  
  Kb Half-Life at pH 7:       4.442  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.436 (BCF = 2.731e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+005  hours   (7042 days)
    Half-Life from Model Lake : 1.844E+006  hours   (7.683E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0155          4.35         1000       
   Water     0.913           4.32e+003    1000       
   Soil      43.8            8.64e+003    1000       
   Sediment  55.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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