ChemSpider 2D Image | 2,5-Dichloro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzenesulfonamide | C13H7Cl2F3N2O4S

2,5-Dichloro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzenesulfonamide

  • Molecular FormulaC13H7Cl2F3N2O4S
  • Average mass415.172 Da
  • Monoisotopic mass413.945557 Da
  • ChemSpider ID289131

More details:

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

2,5-Dichlor-N-[4-nitro-2-(trifluormethyl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Dichloro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
2,5-Dichloro-N-[4-nitro-2-(trifluorométhyl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-dichloro-N-[4-nitro-2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2,5-Dichloro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzene-1-sulfonamide
61072-96-6 [RN]

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

NSC298147 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 500.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.4±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 474.61
ACD/KOC (pH 5.5): 1718.02
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 35.38
ACD/KOC (pH 7.4): 128.07
Polar Surface Area: 100 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 247.8±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-007 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):  0.09692
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -6.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6404
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5353  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5968
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7551
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.0685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1572 E-12 cm3/molecule-sec
      Half-Life =     9.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   110.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.421E+004
      Log Koc:  4.384 

 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 = 2.920 (BCF = 832.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+005  hours   (1.132E+004 days)
    Half-Life from Model Lake : 2.965E+006  hours   (1.235E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0388          222          1000       
   Water     3.5             4.32e+003    1000       
   Soil      87.9            8.64e+003    1000       
   Sediment  8.57            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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