ChemSpider 2D Image | 2-[(2,4-Dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene | C14H7Cl2F3N2O6S

2-[(2,4-Dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene

  • Molecular FormulaC14H7Cl2F3N2O6S
  • Average mass459.181 Da
  • Monoisotopic mass457.935394 Da
  • ChemSpider ID2078344

More details:

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

2-[(2,4-Dichlor-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
2-[(2,4-Dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene [ACD/IUPAC Name]
2-[(2,4-Dichloro-5-méthylphényl)sulfonyl]-1,3-dinitro-5-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, 2-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)- [ACD/Index Name]
1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)benzenesulfonyl]-4-methylbenzene
1,5-dichloro-2-{[2,6-dinitro-4-(trifluoromethyl)benzene]sulfonyl}-4-methylbenzene
Compound 1 analog 3
D3F

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

Density: 1.7±0.1 g/cm3
Boiling Point: 542.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2867.52
ACD/KOC (pH 5.5): 10386.71
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2867.52
ACD/KOC (pH 7.4): 10386.71
Polar Surface Area: 134 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 275.2±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.02627
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00073607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.955E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9117
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2949  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8903
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1501
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  32.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3894 E-12 cm3/molecule-sec
      Half-Life =    27.470 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.271E+005
      Log Koc:  5.104 

 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 = 3.182 (BCF = 1521)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.15E+007  hours   (2.562E+006 days)
    Half-Life from Model Lake : 6.709E+008  hours   (2.795E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.0035          659          1000       
   Water     2.84            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15.1            3.89e+004    0          
     Persistence Time: 9.53e+003 hr

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