ChemSpider 2D Image | 2-(4-Bromophenyl)-1-(4-ethoxyphenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one | C24H24BrNO2

2-(4-Bromophenyl)-1-(4-ethoxyphenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

  • Molecular FormulaC24H24BrNO2
  • Average mass438.357 Da
  • Monoisotopic mass437.099030 Da
  • ChemSpider ID13138914

More details:






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

2-(4-Bromophenyl)-1-(4-ethoxyphenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one [ACD/IUPAC Name]
2-(4-Bromophényl)-1-(4-éthoxyphényl)-6,6-diméthyl-1,5,6,7-tétrahydro-4H-indol-4-one [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-1-(4-ethoxyphenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-on [German] [ACD/IUPAC Name]
4H-Indol-4-one, 2-(4-bromophenyl)-1-(4-ethoxyphenyl)-1,5,6,7-tetrahydro-6,6-dimethyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.6±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30286.12
ACD/KOC (pH 5.5): 56138.20
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30286.12
ACD/KOC (pH 7.4): 56138.20
Polar Surface Area: 31 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 334.6±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.000197
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4375
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7246  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0254
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 19.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  2.76E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8517 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.866E+005
      Log Koc:  5.768 

 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 = 4.562 (BCF = 3.645e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.349E+010  hours   (3.479E+009 days)
    Half-Life from Model Lake : 9.108E+011  hours   (3.795E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       1.77e-006       10.3         1000       
   Water     0.693           4.32e+003    1000       
   Soil      54              8.64e+003    1000       
   Sediment  45.3            3.89e+004    0          
     Persistence Time: 1.46e+004 hr




                    

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