ChemSpider 2D Image | Ethyl 5-acetoxy-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate | C15H15Br2NO4

Ethyl 5-acetoxy-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC15H15Br2NO4
  • Average mass433.092 Da
  • Monoisotopic mass430.936768 Da
  • ChemSpider ID160175

More details:

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

110543-98-1 [RN]
1H-Indole-3-carboxylic acid, 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-, ethyl ester [ACD/Index Name]
4758779 [Beilstein]
5-Acétoxy-6-bromo-2-(bromométhyl)-1-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Acetoxy-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylic acid, ethyl ester
Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate
Ethyl 5-acetoxy-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-acetoxy-6-brom-2-(brommethyl)-1-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
T56 BNJ B1 C1E DVO2 GOV1 HE [WLN]
[110543-98-1] [RN]
More...

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

A2186/0091934 [DBID]
BAS 01041723 [DBID]
CCRIS 4693 [DBID]
ChemDiv1_011736 [DBID]
EU-0052337 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 529.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.2±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 915.22
ACD/KOC (pH 5.5): 4586.28
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 915.22
ACD/KOC (pH 7.4): 4586.28
Polar Surface Area: 58 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 257.9±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-006 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):  0.4002
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0213 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 :   9.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.262E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -8.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7332
   Biowin2 (Non-Linear Model)     :   0.2491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3861
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1279
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6938 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3433
      Log Koc:  3.536 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.344E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.970  days   
  Kb Half-Life at pH 7:      59.704  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.616 (BCF = 412.7)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+007  hours   (5.154E+005 days)
    Half-Life from Model Lake : 1.349E+008  hours   (5.623E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00124         17.5         1000       
   Water     10.5            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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