ChemSpider 2D Image | 6-Bromopravadoline | C23H25BrN2O3

6-Bromopravadoline

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID8044390

More details:

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

6-Bromopravadoline
{6-Brom-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
{6-Bromo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}(4-methoxyphenyl)methanone [ACD/IUPAC Name]
{6-Bromo-2-méthyl-1-[2-(4-morpholinyl)éthyl]-1H-indol-3-yl}(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
{6-bromo-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}(4-methoxyphenyl)methanone
166599-63-9 [RN]
Methanone, [6-bromo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](4-methoxyphenyl)- [ACD/Index Name]
WIN 54,461 [Wiki]
[6-Bromo-2-methyl-1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-(4-methoxy-phenyl)-methanone
[6-bromo-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 590.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.8±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 36.19
ACD/KOC (pH 5.5): 172.47
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 793.39
ACD/KOC (pH 7.4): 3781.62
Polar Surface Area: 44 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 331.3±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  1.656
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -13.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0603
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6335  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7230  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0250
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2573
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 18.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  2.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7575 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.82E+004
      Log Koc:  4.582 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.990 (BCF = 97.79)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+012  hours   (6.53E+010 days)
    Half-Life from Model Lake :  1.71E+013  hours   (7.123E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       6.07e-007       1.04         1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.68e+003 hr

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