ChemSpider 2D Image | Methyl 2-(bromomethyl)-1-(phenylsulfonyl)-1H-indole-3-carboxylate | C17H14BrNO4S

Methyl 2-(bromomethyl)-1-(phenylsulfonyl)-1H-indole-3-carboxylate

  • Molecular FormulaC17H14BrNO4S
  • Average mass408.266 Da
  • Monoisotopic mass406.982697 Da
  • ChemSpider ID9878917

More details:

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

1H-Indole-3-carboxylic acid, 2-(bromomethyl)-1-(phenylsulfonyl)-, methyl ester [ACD/Index Name]
2-(Bromométhyl)-1-(phénylsulfonyl)-1H-indole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-(bromomethyl)-1-(phenylsulfonyl)-1H-indole-3-carboxylate [ACD/IUPAC Name]
Methyl-2-(brommethyl)-1-(phenylsulfonyl)-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 583.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.7±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 434.07
ACD/KOC (pH 5.5): 2688.87
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 434.07
ACD/KOC (pH 7.4): 2688.87
Polar Surface Area: 74 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 267.3±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.8665
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.820E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8093
   Biowin2 (Non-Linear Model)     :   0.2053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0433
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6394
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4876 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.46E+004
      Log Koc:  4.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.453 (BCF = 283.8)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.743E+009  hours   (2.393E+008 days)
    Half-Life from Model Lake : 6.265E+010  hours   (2.61E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.000148        7.44         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.15            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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