ChemSpider 2D Image | 4-Nitro-3-trifluoromethyl-benzenesulfonamide | C7H5F3N2O4S

4-Nitro-3-trifluoromethyl-benzenesulfonamide

  • Molecular FormulaC7H5F3N2O4S
  • Average mass270.186 Da
  • Monoisotopic mass269.992218 Da
  • ChemSpider ID2058662

More details:

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

21988-05-6 [RN]
4-Nitro-3-(trifluormethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Nitro-3-(trifluoromethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Nitro-3-(trifluorométhyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Nitro-3-trifluoromethyl-benzenesulfonamide
Benzenesulfonamide, 4-nitro-3-(trifluoromethyl)- [ACD/Index Name]
MFCD03094293 [MDL number]
4-NITRO-3-(TRIFLUOROMETHYL)BENZENE-1-SULFONAMIDE
4-Nitro-3-(trifluoromethyl)benzenesulphonamide
CHEMBL181397
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02243201 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 411.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.5±31.5 °C
    Index of Refraction: 1.525
    Molar Refractivity: 50.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.69
    ACD/KOC (pH 5.5): 135.68
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.56
    ACD/KOC (pH 7.4): 132.99
    Polar Surface Area: 114 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 163.7±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) =  1.15
    Log Kow (Exper. database match) =  1.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-006  (Modified Grain method)
    Subcooled liquid VP: 8.26E-005 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):  247.3
       log Kow used: 1.73 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.34 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-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.763E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (exp database)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2065
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9195  (months      )
   Biowin4 (Primary Survey Model) :   3.0751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2025
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  0.011 Pa (8.26E-005 mm Hg)
  Log Koa (Koawin est  ): 7.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  2.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00974 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.00178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0079 E-12 cm3/molecule-sec
      Half-Life =  1356.628 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1249
      Log Koc:  3.097 

 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 = 0.632 (BCF = 4.286)
       log Kow used: 1.73 (expkow database)

 Volatilization from Water:
    Henry LC:  1.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.637E+004  hours   (2765 days)
    Half-Life from Model Lake : 7.242E+005  hours   (3.017E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.12            3.26e+004    1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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