ChemSpider 2D Image | TCMDC-124123 | C18H22BrNO3

TCMDC-124123

  • Molecular FormulaC18H22BrNO3
  • Average mass380.276 Da
  • Monoisotopic mass379.078308 Da
  • ChemSpider ID549837

More details:

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

1H-Indole-3-carboxylic acid, 6-bromo-1-cyclohexyl-5-hydroxy-2-methyl-, ethyl ester [ACD/Index Name]
6-Bromo-1-cyclohexyl-5-hydroxy-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-brom-1-cyclohexyl-5-hydroxy-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
Indole-3-carboxylic acid, 6-bromo-1-cyclohexyl-5-hydroxy-2-methyl-, ethyl ester
TCMDC-124123
329209-51-0 [RN]
6-Bromo-1-cyclohexyl-5-hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate

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

A1055/0049480 [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: 494.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 252.6±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8148.73
ACD/KOC (pH 5.5): 21896.32
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 5460.38
ACD/KOC (pH 7.4): 14672.51
Polar Surface Area: 51 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 259.5±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-010  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.08535
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.004E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -9.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.8170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3743
   Biowin6 (MITI Non-Linear Model):   0.1228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0882
 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):  5.49E-006 Pa (4.12E-008 mm Hg)
  Log Koa (Koawin est  ): 15.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.546 
       Octanol/air (Koa) model:  647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4382 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.532E+005
      Log Koc:  5.185 

 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 = 4.039 (BCF = 1.095e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.52E+007  hours   (3.55E+006 days)
    Half-Life from Model Lake : 9.295E+008  hours   (3.873E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.00143         2.13         1000       
   Water     2.84            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  51.3            8.1e+003     0          
     Persistence Time: 3.5e+003 hr

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