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Search term: 243643-97-2 (Found by approved synonym)
ChemSpider 2D Image | 2-[(2-Chloroethyl)sulfonyl]-5-(trifluoromethyl)pyridine | C8H7ClF3NO2S

2-[(2-Chloroethyl)sulfonyl]-5-(trifluoromethyl)pyridine

  • Molecular FormulaC8H7ClF3NO2S
  • Average mass273.660 Da
  • Monoisotopic mass272.983826 Da
  • ChemSpider ID2059868

More details:

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

2-[(2-Chlorethyl)sulfonyl]-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-[(2-Chloroethyl)sulfonyl]-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-[(2-Chloroéthyl)sulfonyl]-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
243643-97-2 [RN]
Pyridine, 2-[(2-chloroethyl)sulfonyl]-5-(trifluoromethyl)- [ACD/Index Name]
[243643-97-2] [RN]
2-((2-Chloroethyl)sulfonyl)-5-(trifluoromethyl)pyridine
2-(2-CHLOROETHANESULFONYL)-5-(TRIFLUOROMETHYL)PYRIDINE
2-[(2-chloroethyl)sulphonyl]-5-(trifluoromethyl)pyridine
MFCD00099609 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00153141 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 378.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 182.8±27.9 °C
    Index of Refraction: 1.476
    Molar Refractivity: 52.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.41
    ACD/KOC (pH 5.5): 279.97
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.41
    ACD/KOC (pH 7.4): 279.97
    Polar Surface Area: 55 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 185.8±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000367 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):  2073
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.276E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -4.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1691
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2282
 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):  0.0489 Pa (0.000367 mm Hg)
  Log Koa (Koawin est  ): 6.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-005 
       Octanol/air (Koa) model:  2.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00221 
       Mackay model           :  0.00488 
       Octanol/air (Koa) model:  2.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0751 E-12 cm3/molecule-sec
      Half-Life =     3.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3127
      Log Koc:  3.495 

 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 = 0.133 (BCF = 1.36)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3756  hours   (156.5 days)
    Half-Life from Model Lake : 4.111E+004  hours   (1713 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            83.5         1000       
   Water     50.1            4.32e+003    1000       
   Soil      48.7            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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