Found 1 result

Search term: 9074-87-7 (Found by synonym)
ChemSpider 2D Image | 5-Bromo-1-[(4-methylphenyl)sulfonyl]-3-[4-(trifluoromethyl)-2-pyridinyl]-1H-indole | C21H14BrF3N2O2S

5-Bromo-1-[(4-methylphenyl)sulfonyl]-3-[4-(trifluoromethyl)-2-pyridinyl]-1H-indole

  • Molecular FormulaC21H14BrF3N2O2S
  • Average mass495.312 Da
  • Monoisotopic mass493.991150 Da
  • ChemSpider ID357487

More details:

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

1H-Indole, 5-bromo-1-[(4-methylphenyl)sulfonyl]-3-[4-(trifluoromethyl)-2-pyridinyl]- [ACD/Index Name]
5-Brom-1-[(4-methylphenyl)sulfonyl]-3-[4-(trifluormethyl)-2-pyridinyl]-1H-indol [German] [ACD/IUPAC Name]
5-Bromo-1-[(4-methylphenyl)sulfonyl]-3-[4-(trifluoromethyl)-2-pyridinyl]-1H-indole [ACD/IUPAC Name]
5-Bromo-1-[(4-méthylphényl)sulfonyl]-3-[4-(trifluorométhyl)-2-pyridinyl]-1H-indole [French] [ACD/IUPAC Name]
5-bromo-1-[(4-methylphenyl)sulfonyl]-3-[4-(trifluoromethyl)pyridin-2-yl]-1H-indole
5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)pyridin-2-yl]indole
5-Bromo-1-(toluene-4-sulfonyl)-3-(4-trifluoromethyl-pyridin-2-yl)-1H-indole
9073-79-4 [RN]
9073-95-4 [RN]
9074-87-7 [RN]
More...

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

NCI60_040846 [DBID]
NSC718634 [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: 621.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10649.60
ACD/KOC (pH 5.5): 26567.62
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10649.75
ACD/KOC (pH 7.4): 26568.00
Polar Surface Area: 60 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 317.9±7.0 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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-012  (Modified Grain method)
    Subcooled liquid VP: 6.41E-010 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):  0.002929
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.319E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -11.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2189
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6179  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4441
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0556
 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):  8.55E-008 Pa (6.41E-010 mm Hg)
  Log Koa (Koawin est  ): 17.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.1 
       Octanol/air (Koa) model:  1.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0395 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.601E+007
      Log Koc:  7.204 

 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 = 4.185 (BCF = 1.532e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+010  hours   (5.609E+008 days)
    Half-Life from Model Lake : 1.468E+011  hours   (6.119E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00021         4.27         1000       
   Water     0.899           4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  42.5            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

Click to predict properties on the Chemicalize site


Advertisement