ChemSpider 2D Image | Ethyl 6-bromo-1-cyclohexyl-5-methoxy-2-methyl-1H-indole-3-carboxylate | C19H24BrNO3

Ethyl 6-bromo-1-cyclohexyl-5-methoxy-2-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC19H24BrNO3
  • Average mass394.303 Da
  • Monoisotopic mass393.093964 Da
  • ChemSpider ID1029536

More details:






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

1H-Indole-3-carboxylic acid, 6-bromo-1-cyclohexyl-5-methoxy-2-methyl-, ethyl ester [ACD/Index Name]
6-Bromo-1-cyclohexyl-5-méthoxy-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-bromo-1-cyclohexyl-5-methoxy-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-brom-1-cyclohexyl-5-methoxy-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
325739-89-7 [RN]
6-Bromo-1-cyclohexyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester
AC1LOMER
AGN-PC-0K2856
ethyl 6-bromo-1-cyclohexyl-5-methoxy-2-methylindole-3-carboxylate
JECVHPWZYNUBFC-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37031048 [DBID]
ZINC00977839 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 499.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±27.3 °C
Index of Refraction: 1.599
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16192.68
ACD/KOC (pH 5.5): 35860.63
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16192.68
ACD/KOC (pH 7.4): 35860.63
Polar Surface Area: 40 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 283.9±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 4.97E-007 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):  0.006104
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.925E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -6.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1990  (months      )
   Biowin4 (Primary Survey Model) :   3.3629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4640
   Biowin6 (MITI Non-Linear Model):   0.1798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0705
 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):  6.63E-005 Pa (4.97E-007 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3222 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.731E+004
      Log Koc:  4.828 

 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 = 4.471 (BCF = 2.961e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.522E+005  hours   (6341 days)
    Half-Life from Model Lake :  1.66E+006  hours   (6.918E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0159          2.33         1000       
   Water     1.63            1.44e+003    1000       
   Soil      35.6            2.88e+003    1000       
   Sediment  62.8            1.3e+004     0          
     Persistence Time: 4.88e+003 hr




                    

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