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ChemSpider 2D Image | 1-Methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole | C19H18BrNO3S

1-Methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole

  • Molecular FormulaC19H18BrNO3S
  • Average mass420.320 Da
  • Monoisotopic mass419.019073 Da
  • ChemSpider ID1051764

More details:

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

131707-24-9 [RN]
1H-Indole-3-carboxylic acid, 6-bromo-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, ethyl ester
1H-Indole-3-carboxylic acid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester [ACD/Index Name]
1-Methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole
6-Bromo-5-hydroxy-1-méthyl-2-[(phénylsulfanyl)méthyl]-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylthiomethyl)indole-3-carboxylate
Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate [ACD/IUPAC Name]
ETHYL 6-BROMO-5-HYDROXY-1-METHYL-2-[(PHENYLSULFANYL)METHYL]INDOLE-3-CARBOXYLATE
ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate
Ethyl-6-brom-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1956/0082271 [DBID]
ChemDiv1_011302 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 298.9±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 104.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6311.54
    ACD/KOC (pH 5.5): 18228.63
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 3904.81
    ACD/KOC (pH 7.4): 11277.66
    Polar Surface Area: 77 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 290.0±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.36E-009 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):  0.131
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.771E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8552
   Biowin2 (Non-Linear Model)     :   0.8956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0885
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4983
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 17.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  1.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3223 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.104E+005
      Log Koc:  5.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.648 (BCF = 4447)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.597E+010  hours   (3.165E+009 days)
    Half-Life from Model Lake : 8.288E+011  hours   (3.453E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       6.91e-005       2.02         1000       
   Water     4.69            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  39.5            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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