ChemSpider 2D Image | 1-(4-Butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one | C26H28ClNO

1-(4-Butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

  • Molecular FormulaC26H28ClNO
  • Average mass405.960 Da
  • Monoisotopic mass405.185944 Da
  • ChemSpider ID20268925

More details:

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

1-(4-Butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one [ACD/IUPAC Name]
1-(4-Butylphényl)-2-(4-chlorophényl)-6,6-diméthyl-1,5,6,7-tétrahydro-4H-indol-4-one [French] [ACD/IUPAC Name]
1-(4-Butylphenyl)-2-(4-chlorphenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-on [German] [ACD/IUPAC Name]
4H-Indol-4-one, 1-(4-butylphenyl)-2-(4-chlorophenyl)-1,5,6,7-tetrahydro-6,6-dimethyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.3±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.04
ACD/LogD (pH 5.5): 7.65
ACD/BCF (pH 5.5): 382033.00
ACD/KOC (pH 5.5): 344540.69
ACD/LogD (pH 7.4): 7.65
ACD/BCF (pH 7.4): 382033.00
ACD/KOC (pH 7.4): 344540.69
Polar Surface Area: 22 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 357.0±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) =  8.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  0.0001405
       log Kow used: 8.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   2.74E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.55  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4125
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0095  (months      )
   Biowin4 (Primary Survey Model) :   3.0530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0192
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  2.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6412 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.673E+006
      Log Koc:  6.754 

 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 = 1.847 (BCF = 70.32)
       log Kow used: 8.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.305E+006  hours   (1.794E+005 days)
    Half-Life from Model Lake : 4.697E+007  hours   (1.957E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0226          3.07         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

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