ChemSpider 2D Image | 4-Methyl-N-{[2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl}benzenesulfonamide | C19H16F3N3O3S

4-Methyl-N-{[2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl}benzenesulfonamide

  • Molecular FormulaC19H16F3N3O3S
  • Average mass423.409 Da
  • Monoisotopic mass423.086456 Da
  • ChemSpider ID2995242

More details:

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

4-Methyl-N-{[2-(1H-pyrrol-1-yl)-5-(trifluormethyl)phenyl]carbamoyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-{[2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl}benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-{[2-(1H-pyrrol-1-yl)-5-(trifluorométhyl)phényl]carbamoyl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[[[2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)phenyl]amino]carbonyl]- [ACD/Index Name]
1-(2-(((((4-METHYLPHENYL)SULFONYL)AMINO)CARBONYL)AMINO)-4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRROLE
1-(4-methylbenzenesulfonyl)-3-[2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)phenyl]urea
1-(4-methylbenzenesulfonyl)-3-[2-(pyrrol-1-yl)-5-(trifluoromethyl)phenyl]urea
1-[2-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-4-(trifluoromethyl)phenyl]-1H-pyrrole
866010-59-5 [RN]
MFCD05670404 [MDL number]
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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: 1.594
Molar Refractivity: 103.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 157.62
ACD/KOC (pH 5.5): 613.93
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 24.02
ACD/KOC (pH 7.4): 93.57
Polar Surface Area: 89 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 303.7±7.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-012  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  0.4294
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.787E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0802
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3635
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5854
 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):  1.24E-007 Pa (9.28E-010 mm Hg)
  Log Koa (Koawin est  ): 17.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  9.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8360 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.714E+005
      Log Koc:  5.234 

 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 = 2.643 (BCF = 439.3)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.309E+011  hours   (3.462E+010 days)
    Half-Life from Model Lake : 9.064E+012  hours   (3.777E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       3.59e-006       2.22         1000       
   Water     3.73            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.84            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

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