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Search term: RHFWXOFUGJXKPR-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-Methyl-N-(4-methylphenyl)-N-({[3-(trifluoromethyl)phenyl]carbamoyl}carbamoyl)benzenesulfonamide | C23H20F3N3O4S

4-Methyl-N-(4-methylphenyl)-N-({[3-(trifluoromethyl)phenyl]carbamoyl}carbamoyl)benzenesulfonamide

  • Molecular FormulaC23H20F3N3O4S
  • Average mass491.483 Da
  • Monoisotopic mass491.112671 Da
  • ChemSpider ID3353068

More details:

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

4-Methyl-N-(4-methylphenyl)-N-({[3-(trifluormethyl)phenyl]carbamoyl}carbamoyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-(4-methylphenyl)-N-({[3-(trifluoromethyl)phenyl]carbamoyl}carbamoyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(4-méthylphényl)-N-({[3-(trifluorométhyl)phényl]carbamoyl}carbamoyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-(4-methylphenyl)-N-[[[[[3-(trifluoromethyl)phenyl]amino]carbonyl]amino]carbonyl]- [ACD/Index Name]
1-(4-METHYLPHENYL)-1-(4-METHYLPHENYL)SULFONYL-3-[[3-(TRIFLUOROMETHYL)PHENYL]CARBAMOYL]UREA
324539-95-9 [RN]
4-methyl-N-(p-tolyl)-N-(((3-(trifluoromethyl)phenyl)carbamoyl)carbamoyl)benzenesulfonamide
MFCD02084169
N-(4-methylbenzenesulfonyl)-N-(4-methylphenyl)-1-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)formamide

    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: 1.608
    Molar Refractivity: 119.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2116.35
    ACD/KOC (pH 5.5): 8080.52
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 236.36
    ACD/KOC (pH 7.4): 902.47
    Polar Surface Area: 104 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 346.6±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-016  (Modified Grain method)
    Subcooled liquid VP: 6.37E-013 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):  0.01944
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.732e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -10.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1025
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7272  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5164
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0526
 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):  8.49E-011 Pa (6.37E-013 mm Hg)
  Log Koa (Koawin est  ): 15.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E+004 
       Octanol/air (Koa) model:  2.07E+003 
   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 =  23.0365 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.572 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    :  3.487E+005
      Log Koc:  5.542 

 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 = 3.466 (BCF = 2926)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.742E+009  hours   (7.259E+007 days)
    Half-Life from Model Lake : 1.901E+010  hours   (7.919E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0405          11.1         1000       
   Water     2.7             4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  31.2            3.89e+004    0          
     Persistence Time: 7.98e+003 hr

    Click to predict properties on the Chemicalize site


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