ChemSpider 2D Image | 4-Methyl-N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)benzenesulfonamide | C17H18F3N3O4S

4-Methyl-N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)benzenesulfonamide

  • Molecular FormulaC17H18F3N3O4S
  • Average mass417.403 Da
  • Monoisotopic mass417.097015 Da
  • ChemSpider ID2190563

More details:

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

4-Methyl-N-(3-{[2-nitro-4-(trifluormethyl)phenyl]amino}propyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(3-{[2-nitro-4-(trifluorométhyl)phényl]amino}propyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[3-[[2-nitro-4-(trifluoromethyl)phenyl]amino]propyl]- [ACD/Index Name]
[(4-methylphenyl)sulfonyl](3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)amine
433244-37-2 [RN]
4-METHYL-N-(3-{[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]AMINO}PROPYL)BENZENE-1-SULFONAMIDE
4-Methyl-N-[3-(2-nitro-4-trifluoromethyl-phenylamino)-propyl]-benzenesulfonamide
4-methyl-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide

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

A3047/0128668 [DBID]
ZINC04575586 [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: 543.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.6±32.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 97.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1025.82
    ACD/KOC (pH 5.5): 4976.51
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1025.74
    ACD/KOC (pH 7.4): 4976.13
    Polar Surface Area: 112 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 298.5±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-008 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):  0.3328
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -8.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4557
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3844  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6858  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5756
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6176
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  2.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0770 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.564E+004
      Log Koc:  4.981 

 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 = 2.776 (BCF = 597.7)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+007  hours   (6.49E+005 days)
    Half-Life from Model Lake : 1.699E+008  hours   (7.08E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0056          10.2         1000       
   Water     3.7             4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.77            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

    Click to predict properties on the Chemicalize site


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