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Search term: MF = 'C_{22}H_{21}F_{3}N_{2}O_{4}S'

ChemSpider 2D Image | N~2~-[(2,5-Dimethylphenyl)sulfonyl]-N-(2-furylmethyl)-N~2~-[3-(trifluoromethyl)phenyl]glycinamide | C22H21F3N2O4S

N2-[(2,5-Dimethylphenyl)sulfonyl]-N-(2-furylmethyl)-N2-[3-(trifluoromethyl)phenyl]glycinamide

  • Molecular FormulaC22H21F3N2O4S
  • Average mass466.473 Da
  • Monoisotopic mass466.117401 Da
  • ChemSpider ID1777665

More details:






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

Acetamide, 2-[[(2,5-dimethylphenyl)sulfonyl][3-(trifluoromethyl)phenyl]amino]-N-(2-furanylmethyl)- [ACD/Index Name]
N2-[(2,5-Dimethylphenyl)sulfonyl]-N-(2-furylmethyl)-N2-[3-(trifluormethyl)phenyl]glycinamid [German] [ACD/IUPAC Name]
N2-[(2,5-Dimethylphenyl)sulfonyl]-N-(2-furylmethyl)-N2-[3-(trifluoromethyl)phenyl]glycinamide [ACD/IUPAC Name]
N2-[(2,5-Diméthylphényl)sulfonyl]-N-(2-furylméthyl)-N2-[3-(trifluorométhyl)phényl]glycinamide [French] [ACD/IUPAC Name]

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

ZINC03263116 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 518.08
ACD/KOC (pH 5.5): 3051.90
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 518.08
ACD/KOC (pH 7.4): 3051.90
Polar Surface Area: 88 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 345.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  0.09589
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.674E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -8.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3245
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4514  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3380
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4110
 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-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 13.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.4655 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.112E+005
      Log Koc:  5.852 

 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 = 2.985 (BCF = 966.2)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.666E+007  hours   (1.944E+006 days)
    Half-Life from Model Lake :  5.09E+008  hours   (2.121E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0165          2.24         1000       
   Water     4.74            4.32e+003    1000       
   Soil      80.9            8.64e+003    1000       
   Sediment  14.3            3.89e+004    0          
     Persistence Time: 5.62e+003 hr




                    

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